2-amino-5,6-difluoro-2,3-dihydroinden-1-one;1-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]-3-(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)propan-2-one;5,6-difluoro-2,3-dihydroinden-1-one;(2Z)-5,6-difluoro-2-hydroxyimino-3H-inden-1-one;3-methylbutyl nitrite;phenyl 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]acetate

C86H93F8N15O9 — CID 172971106

IUPAC2-amino-5,6-difluoro-2,3-dihydroinden-1-one;1-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]-3-(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)propan-2-one;5,6-difluoro-2,3-dihydroinden-1-one;(2Z)-5,6-difluoro-2-hydroxyimino-3H-inden-1-one;3-methylbutyl nitrite;phenyl 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]acetate
SMILESCC(C)CCON=O.CN(c1nccc(Nc2cc(C3CC3)[nH]n2)n1)C1CCC(CC(=O)CC2Cc3cc(F)c(F)cc3C2)CC1.CN(c1nccc(Nc2cc(C3CC3)[nH]n2)n1)C1CCC(CC(=O)Oc2ccccc2)CC1.NC1Cc2cc(F)c(F)cc2C1=O.O=C1/C(=N\O)Cc2cc(F)c(F)cc21.O=C1CCc2cc(F)c(F)cc21
InChIInChI=1S/C29H34F2N6O.C25H30N6O2.C9H5F2NO2.C9H7F2NO.C9H6F2O.C5H11NO2/c1-37(29-32-9-8-27(34-29)33-28-16-26(35-36-28)19-4-5-19)22-6-2-17(3-7-22)12-23(38)13-18-10-20-14-24(30)25(31)15-21(20)11-18;1-31(19-11-7-17(8-12-19)15-24(32)33-20-5-3-2-4-6-20)25-26-14-13-22(28-25)27-23-16-21(29-30-23)18-9-10-18;10-6-1-4-2-8(12-14)9(13)5(4)3-7(6)11;10-6-1-4-2-8(12)9(13)5(4)3-7(6)11;10-7-3-5-1-2-9(12)6(5)4-8(7)11;1-5(2)3-4-8-6-7/h8-9,14-19,22H,2-7,10-13H2,1H3,(H2,32,33,34,35,36);2-6,13-14,16-19H,7-12,15H2,1H3,(H2,26,27,28,29,30);1,3,14H,2H2;1,3,8H,2,12H2;3-4H,1-2H2;5H,3-4H2,1-2H3/b;;12-8-;;;
InChIKeyORHDVFVDPWYGBR-KMTPWGRBSA-N
MW1632.77 g/mol
LogP17.06
Rot. Bonds21

About 2-amino-5,6-difluoro-2,3-dihydroinden-1-one;1-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]-3-(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)propan-2-one;5,6-difluoro-2,3-dihydroinden-1-one;(2Z)-5,6-difluoro-2-hydroxyimino-3H-inden-1-one;3-methylbutyl nitrite;phenyl 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]acetate

2-amino-5,6-difluoro-2,3-dihydroinden-1-one;1-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]-3-(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)propan-2-one;5,6-difluoro-2,3-dihydroinden-1-one;(2Z)-5,6-difluoro-2-hydroxyimino-3H-inden-1-one;3-methylbutyl nitrite;phenyl 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]acetate (PubChem CID 172971106) has the molecular formula C86H93F8N15O9 and a molecular weight of 1632.77 g/mol. Its IUPAC name is 2-amino-5,6-difluoro-2,3-dihydroinden-1-one;1-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]-3-(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)propan-2-one;5,6-difluoro-2,3-dihydroinden-1-one;(2Z)-5,6-difluoro-2-hydroxyimino-3H-inden-1-one;3-methylbutyl nitrite;phenyl 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]acetate.

Molecular Properties

Compound Name2-amino-5,6-difluoro-2,3-dihydroinden-1-one;1-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]-3-(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)propan-2-one;5,6-difluoro-2,3-dihydroinden-1-one;(2Z)-5,6-difluoro-2-hydroxyimino-3H-inden-1-one;3-methylbutyl nitrite;phenyl 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]acetate
PubChem CID172971106
Molecular FormulaC86H93F8N15O9
Molecular Weight1632.77 g/mol
Exact Mass1631.72
IUPAC Name2-amino-5,6-difluoro-2,3-dihydroinden-1-one;1-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]-3-(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)propan-2-one;5,6-difluoro-2,3-dihydroinden-1-one;(2Z)-5,6-difluoro-2-hydroxyimino-3H-inden-1-one;3-methylbutyl nitrite;phenyl 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]acetate
SMILESCC(C)CCON=O.CN(c1nccc(Nc2cc(C3CC3)[nH]n2)n1)C1CCC(CC(=O)CC2Cc3cc(F)c(F)cc3C2)CC1.CN(c1nccc(Nc2cc(C3CC3)[nH]n2)n1)C1CCC(CC(=O)Oc2ccccc2)CC1.NC1Cc2cc(F)c(F)cc2C1=O.O=C1/C(=N\O)Cc2cc(F)c(F)cc21.O=C1CCc2cc(F)c(F)cc21
InChIInChI=1S/C29H34F2N6O.C25H30N6O2.C9H5F2NO2.C9H7F2NO.C9H6F2O.C5H11NO2/c1-37(29-32-9-8-27(34-29)33-28-16-26(35-36-28)19-4-5-19)22-6-2-17(3-7-22)12-23(38)13-18-10-20-14-24(30)25(31)15-21(20)11-18;1-31(19-11-7-17(8-12-19)15-24(32)33-20-5-3-2-4-6-20)25-26-14-13-22(28-25)27-23-16-21(29-30-23)18-9-10-18;10-6-1-4-2-8(12-14)9(13)5(4)3-7(6)11;10-6-1-4-2-8(12)9(13)5(4)3-7(6)11;10-7-3-5-1-2-9(12)6(5)4-8(7)11;1-5(2)3-4-8-6-7/h8-9,14-19,22H,2-7,10-13H2,1H3,(H2,32,33,34,35,36);2-6,13-14,16-19H,7-12,15H2,1H3,(H2,26,27,28,29,30);1,3,14H,2H2;1,3,8H,2,12H2;3-4H,1-2H2;5H,3-4H2,1-2H3/b;;12-8-;;;
InChIKeyORHDVFVDPWYGBR-KMTPWGRBSA-N
XLogP17.06
TPSA331.31 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds21
Heavy Atoms118
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001632.77
LogP ≤ 517.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-amino-5,6-difluoro-2,3-dihydroinden-1-one;1-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]-3-(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)propan-2-one;5,6-difluoro-2,3-dihydroinden-1-one;(2Z)-5,6-difluoro-2-hydroxyimino-3H-inden-1-one;3-methylbutyl nitrite;phenyl 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]acetate with MolForge

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Related Compounds

2-N-(4-aminocyclohexyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-methylpyrimidine-2,4-diamine;tert-butyl N-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]carbamate;2-[3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]-2-oxopropyl]-2,3-dihydro-1H-indene-5-carbonitrile;phenyl N-(5-isocyano-2,3-dihydro-1H-inden-2-yl)carbamate
CID 163950824
N-(5-cyano-2,3-dihydro-1H-inden-2-yl)-2-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]acetamide
CID 169002632
4-N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-N-(4-ethylcyclohexyl)-2-N-methylpyrimidine-2,4-diamine
CID 163497605
7-chloro-5-(5-fluoro-3-pyridinyl)-N,N-dimethylpyrazolo[1,5-a]pyrimidin-3-amine;(2R)-2-[[3-(dimethylamino)-5-(5-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,3-dihydro-1H-inden-5-ol;5-(5-fluoro-3-pyridinyl)-7-N-[(2R)-5-methoxy-2,3-dihydro-1H-inden-2-yl]-3-N,3-N-dimethylpyrazolo[1,5-a]pyrimidine-3,7-diamine;(2E)-2-hydroxyimino-5-methoxy-3H-inden-1-one;methane;(2S)-5-methoxy-2,3-dihydro-1H-inden-2-amine;bis((2R)-5-methoxy-2,3-dihydro-1H-inden-2-amine);5-methoxy-2,3-dihydro-1H-inden-2-amine;5-methoxy-2,3-dihydroinden-1-one;3-methylbutyl nitrite
CID 172949327
4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[1-[2-(2-methoxyethoxy)ethyl]piperidin-4-yl]-2-N-methylpyrimidine-2,4-diamine
CID 163422109
tert-butyl N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]propyl]carbamate;ethene
CID 169170123
1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(1-cyclopropylpiperidin-4-yl)propan-2-one
CID 163628097
tert-butyl 4-[1-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyrrolidin-3-yl]-3-methylbutanoate
CID 169170015
1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(4-methyloxan-4-yl)propan-2-one
CID 163732027
N-[4-[[4-[(5-cyclopropyl-1-methylpyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]-2,3-dihydro-1H-indene-2-carboxamide
CID 170169850
1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[1-(2-hydroxyethyl)piperidin-4-yl]propan-2-one
CID 163594369
1-[4-[[4-[[5-(oxolan-3-yl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]cyclohexyl]-3-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]propan-2-one
CID 163715457

Frequently Asked Questions

What is the IUPAC name of 2-amino-5,6-difluoro-2,3-dihydroinden-1-one;1-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]-3-(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)propan-2-one;5,6-difluoro-2,3-dihydroinden-1-one;(2Z)-5,6-difluoro-2-hydroxyimino-3H-inden-1-one;3-methylbutyl nitrite;phenyl 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]acetate?
The IUPAC name of 2-amino-5,6-difluoro-2,3-dihydroinden-1-one;1-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]-3-(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)propan-2-one;5,6-difluoro-2,3-dihydroinden-1-one;(2Z)-5,6-difluoro-2-hydroxyimino-3H-inden-1-one;3-methylbutyl nitrite;phenyl 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]acetate (CID 172971106) is 2-amino-5,6-difluoro-2,3-dihydroinden-1-one;1-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]-3-(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)propan-2-one;5,6-difluoro-2,3-dihydroinden-1-one;(2Z)-5,6-difluoro-2-hydroxyimino-3H-inden-1-one;3-methylbutyl nitrite;phenyl 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]acetate.
What is the SMILES notation for 2-amino-5,6-difluoro-2,3-dihydroinden-1-one;1-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]-3-(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)propan-2-one;5,6-difluoro-2,3-dihydroinden-1-one;(2Z)-5,6-difluoro-2-hydroxyimino-3H-inden-1-one;3-methylbutyl nitrite;phenyl 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]acetate?
The canonical SMILES for 2-amino-5,6-difluoro-2,3-dihydroinden-1-one;1-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]-3-(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)propan-2-one;5,6-difluoro-2,3-dihydroinden-1-one;(2Z)-5,6-difluoro-2-hydroxyimino-3H-inden-1-one;3-methylbutyl nitrite;phenyl 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]acetate is CC(C)CCON=O.CN(c1nccc(Nc2cc(C3CC3)[nH]n2)n1)C1CCC(CC(=O)CC2Cc3cc(F)c(F)cc3C2)CC1.CN(c1nccc(Nc2cc(C3CC3)[nH]n2)n1)C1CCC(CC(=O)Oc2ccccc2)CC1.NC1Cc2cc(F)c(F)cc2C1=O.O=C1/C(=N\O)Cc2cc(F)c(F)cc21.O=C1CCc2cc(F)c(F)cc21.
What is the InChIKey of 2-amino-5,6-difluoro-2,3-dihydroinden-1-one;1-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]-3-(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)propan-2-one;5,6-difluoro-2,3-dihydroinden-1-one;(2Z)-5,6-difluoro-2-hydroxyimino-3H-inden-1-one;3-methylbutyl nitrite;phenyl 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]acetate?
The InChIKey is ORHDVFVDPWYGBR-KMTPWGRBSA-N. The full InChI is InChI=1S/C29H34F2N6O.C25H30N6O2.C9H5F2NO2.C9H7F2NO.C9H6F2O.C5H11NO2/c1-37(29-32-9-8-27(34-29)33-28-16-26(35-36-28)19-4-5-19)22-6-2-17(3-7-22)12-23(38)13-18-10-20-14-24(30)25(31)15-21(20)11-18;1-31(19-11-7-17(8-12-19)15-24(32)33-20-5-3-2-4-6-20)25-26-14-13-22(28-25)27-23-16-21(29-30-23)18-9-10-18;10-6-1-4-2-8(12-14)9(13)5(4)3-7(6)11;10-6-1-4-2-8(12)9(13)5(4)3-7(6)11;10-7-3-5-1-2-9(12)6(5)4-8(7)11;1-5(2)3-4-8-6-7/h8-9,14-19,22H,2-7,10-13H2,1H3,(H2,32,33,34,35,36);2-6,13-14,16-19H,7-12,15H2,1H3,(H2,26,27,28,29,30);1,3,14H,2H2;1,3,8H,2,12H2;3-4H,1-2H2;5H,3-4H2,1-2H3/b;;12-8-;;;.
What are the key properties of 2-amino-5,6-difluoro-2,3-dihydroinden-1-one;1-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]-3-(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)propan-2-one;5,6-difluoro-2,3-dihydroinden-1-one;(2Z)-5,6-difluoro-2-hydroxyimino-3H-inden-1-one;3-methylbutyl nitrite;phenyl 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]acetate?
2-amino-5,6-difluoro-2,3-dihydroinden-1-one;1-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]-3-(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)propan-2-one;5,6-difluoro-2,3-dihydroinden-1-one;(2Z)-5,6-difluoro-2-hydroxyimino-3H-inden-1-one;3-methylbutyl nitrite;phenyl 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]acetate has a molecular weight of 1632.77 g/mol, XLogP of 17.06, 21 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5,6-difluoro-2,3-dihydroinden-1-one;1-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]-3-(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)propan-2-one;5,6-difluoro-2,3-dihydroinden-1-one;(2Z)-5,6-difluoro-2-hydroxyimino-3H-inden-1-one;3-methylbutyl nitrite;phenyl 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]acetate is sourced from PubChem (CID 172971106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).