[2-fluoro-6-[(3-fluoro-3-methylcyclobutyl)methyl]-3-pyridinyl]-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[2-fluoro-6-[(3-fluoro-3-methylcyclobutyl)methyl]-3-pyridinyl]-[4-(propylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[2-fluoro-6-[(3-fluoro-3-methylcyclobutyl)methyl]-3-pyridinyl]-[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

C62H64F9N15O3 — CID 161152467

IUPAC[2-fluoro-6-[(3-fluoro-3-methylcyclobutyl)methyl]-3-pyridinyl]-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[2-fluoro-6-[(3-fluoro-3-methylcyclobutyl)methyl]-3-pyridinyl]-[4-(propylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[2-fluoro-6-[(3-fluoro-3-methylcyclobutyl)methyl]-3-pyridinyl]-[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
SMILESCC(C)Nc1ncnc2[nH]cc(C(=O)c3ccc(CC4CC(C)(F)C4)nc3F)c12.CC1(F)CC(Cc2ccc(C(=O)c3c[nH]c4ncnc(NCC(F)(F)F)c34)c(F)n2)C1.CCCNc1ncnc2[nH]cc(C(=O)c3ccc(CC4CC(C)(F)C4)nc3F)c12
InChIInChI=1S/2C21H23F2N5O.C20H18F5N5O/c1-11(2)27-20-16-15(9-24-19(16)25-10-26-20)17(29)14-5-4-13(28-18(14)22)6-12-7-21(3,23)8-12;1-3-6-24-19-16-15(10-25-20(16)27-11-26-19)17(29)14-5-4-13(28-18(14)22)7-12-8-21(2,23)9-12;1-19(22)5-10(6-19)4-11-2-3-12(16(21)30-11)15(31)13-7-26-17-14(13)18(29-9-28-17)27-8-20(23,24)25/h4-5,9-12H,6-8H2,1-3H3,(H2,24,25,26,27);4-5,10-12H,3,6-9H2,1-2H3,(H2,24,25,26,27);2-3,7,9-10H,4-6,8H2,1H3,(H2,26,27,28,29)
InChIKeyUOWCECDDJVGFSF-UHFFFAOYSA-N
MW1238.28 g/mol
LogP12.83
Rot. Bonds19

About [2-fluoro-6-[(3-fluoro-3-methylcyclobutyl)methyl]-3-pyridinyl]-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[2-fluoro-6-[(3-fluoro-3-methylcyclobutyl)methyl]-3-pyridinyl]-[4-(propylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[2-fluoro-6-[(3-fluoro-3-methylcyclobutyl)methyl]-3-pyridinyl]-[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

[2-fluoro-6-[(3-fluoro-3-methylcyclobutyl)methyl]-3-pyridinyl]-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[2-fluoro-6-[(3-fluoro-3-methylcyclobutyl)methyl]-3-pyridinyl]-[4-(propylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[2-fluoro-6-[(3-fluoro-3-methylcyclobutyl)methyl]-3-pyridinyl]-[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (PubChem CID 161152467) has the molecular formula C62H64F9N15O3 and a molecular weight of 1238.28 g/mol. Its IUPAC name is [2-fluoro-6-[(3-fluoro-3-methylcyclobutyl)methyl]-3-pyridinyl]-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[2-fluoro-6-[(3-fluoro-3-methylcyclobutyl)methyl]-3-pyridinyl]-[4-(propylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[2-fluoro-6-[(3-fluoro-3-methylcyclobutyl)methyl]-3-pyridinyl]-[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[2-fluoro-6-[(3-fluoro-3-methylcyclobutyl)methyl]-3-pyridinyl]-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[2-fluoro-6-[(3-fluoro-3-methylcyclobutyl)methyl]-3-pyridinyl]-[4-(propylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[2-fluoro-6-[(3-fluoro-3-methylcyclobutyl)methyl]-3-pyridinyl]-[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
PubChem CID161152467
Molecular FormulaC62H64F9N15O3
Molecular Weight1238.28 g/mol
Exact Mass1237.52
IUPAC Name[2-fluoro-6-[(3-fluoro-3-methylcyclobutyl)methyl]-3-pyridinyl]-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[2-fluoro-6-[(3-fluoro-3-methylcyclobutyl)methyl]-3-pyridinyl]-[4-(propylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[2-fluoro-6-[(3-fluoro-3-methylcyclobutyl)methyl]-3-pyridinyl]-[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
SMILESCC(C)Nc1ncnc2[nH]cc(C(=O)c3ccc(CC4CC(C)(F)C4)nc3F)c12.CC1(F)CC(Cc2ccc(C(=O)c3c[nH]c4ncnc(NCC(F)(F)F)c34)c(F)n2)C1.CCCNc1ncnc2[nH]cc(C(=O)c3ccc(CC4CC(C)(F)C4)nc3F)c12
InChIInChI=1S/2C21H23F2N5O.C20H18F5N5O/c1-11(2)27-20-16-15(9-24-19(16)25-10-26-20)17(29)14-5-4-13(28-18(14)22)6-12-7-21(3,23)8-12;1-3-6-24-19-16-15(10-25-20(16)27-11-26-19)17(29)14-5-4-13(28-18(14)22)7-12-8-21(2,23)9-12;1-19(22)5-10(6-19)4-11-2-3-12(16(21)30-11)15(31)13-7-26-17-14(13)18(29-9-28-17)27-8-20(23,24)25/h4-5,9-12H,6-8H2,1-3H3,(H2,24,25,26,27);4-5,10-12H,3,6-9H2,1-2H3,(H2,24,25,26,27);2-3,7,9-10H,4-6,8H2,1H3,(H2,26,27,28,29)
InChIKeyUOWCECDDJVGFSF-UHFFFAOYSA-N
XLogP12.83
TPSA250.68 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms89
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001238.28
LogP ≤ 512.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze [2-fluoro-6-[(3-fluoro-3-methylcyclobutyl)methyl]-3-pyridinyl]-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[2-fluoro-6-[(3-fluoro-3-methylcyclobutyl)methyl]-3-pyridinyl]-[4-(propylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[2-fluoro-6-[(3-fluoro-3-methylcyclobutyl)methyl]-3-pyridinyl]-[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone with MolForge

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Related Compounds

N-[2,4-difluoro-3-[5-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]pyrrolidine-1-sulfonamide
CID 60164211
N-[2,4-difluoro-3-[5-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]pyrrolidine-1-sulfonamide
CID 60164771
N-[2-fluoro-3-[5-(4-methylpyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]pyrrolidine-1-sulfonamide
CID 60164772
N-[2-fluoro-3-[5-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]pyrrolidine-1-sulfonamide
CID 60164773
N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3,3-difluoropyrrolidine-1-sulfonamide
CID 90117049
N-[2,4-difluoro-3-[5-[6-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]pyrrolidine-1-sulfonamide
CID 90117259
7-((5-(4-methylpiperazin-1-yl)pyridin-2-yl)amino]-4-(6-(trifluorometh-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-1-one
CID 156164104
1-[(R)-2-Methyl-4-(1-phenyl-methanoyl)-piperazin-1-yl]-2-(6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-ethane-1,2-dione and 1-[(R)-2-methyl-4-(1-phenyl-methanoyl)-piperazin-1-yl]-2-(4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-ethane-1,2-dione
CID 5495809
(4-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-[2-fluoro-6-[(5-methyl-3-pyridinyl)amino]-3-pyridinyl]methanone
CID 54588969
4-[[5-[6-[(4,4-difluorocyclohexyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one
CID 54588973
4-[[5-[6-[(4,4-difluorocyclohexyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-2-one
CID 54588974
(2R)-2-[[5-[6-[(4,4-difluorocyclohexyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-one
CID 54589011

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-6-[(3-fluoro-3-methylcyclobutyl)methyl]-3-pyridinyl]-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[2-fluoro-6-[(3-fluoro-3-methylcyclobutyl)methyl]-3-pyridinyl]-[4-(propylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[2-fluoro-6-[(3-fluoro-3-methylcyclobutyl)methyl]-3-pyridinyl]-[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The IUPAC name of [2-fluoro-6-[(3-fluoro-3-methylcyclobutyl)methyl]-3-pyridinyl]-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[2-fluoro-6-[(3-fluoro-3-methylcyclobutyl)methyl]-3-pyridinyl]-[4-(propylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[2-fluoro-6-[(3-fluoro-3-methylcyclobutyl)methyl]-3-pyridinyl]-[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (CID 161152467) is [2-fluoro-6-[(3-fluoro-3-methylcyclobutyl)methyl]-3-pyridinyl]-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[2-fluoro-6-[(3-fluoro-3-methylcyclobutyl)methyl]-3-pyridinyl]-[4-(propylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[2-fluoro-6-[(3-fluoro-3-methylcyclobutyl)methyl]-3-pyridinyl]-[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.
What is the SMILES notation for [2-fluoro-6-[(3-fluoro-3-methylcyclobutyl)methyl]-3-pyridinyl]-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[2-fluoro-6-[(3-fluoro-3-methylcyclobutyl)methyl]-3-pyridinyl]-[4-(propylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[2-fluoro-6-[(3-fluoro-3-methylcyclobutyl)methyl]-3-pyridinyl]-[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The canonical SMILES for [2-fluoro-6-[(3-fluoro-3-methylcyclobutyl)methyl]-3-pyridinyl]-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[2-fluoro-6-[(3-fluoro-3-methylcyclobutyl)methyl]-3-pyridinyl]-[4-(propylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[2-fluoro-6-[(3-fluoro-3-methylcyclobutyl)methyl]-3-pyridinyl]-[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is CC(C)Nc1ncnc2[nH]cc(C(=O)c3ccc(CC4CC(C)(F)C4)nc3F)c12.CC1(F)CC(Cc2ccc(C(=O)c3c[nH]c4ncnc(NCC(F)(F)F)c34)c(F)n2)C1.CCCNc1ncnc2[nH]cc(C(=O)c3ccc(CC4CC(C)(F)C4)nc3F)c12.
What is the InChIKey of [2-fluoro-6-[(3-fluoro-3-methylcyclobutyl)methyl]-3-pyridinyl]-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[2-fluoro-6-[(3-fluoro-3-methylcyclobutyl)methyl]-3-pyridinyl]-[4-(propylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[2-fluoro-6-[(3-fluoro-3-methylcyclobutyl)methyl]-3-pyridinyl]-[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The InChIKey is UOWCECDDJVGFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H23F2N5O.C20H18F5N5O/c1-11(2)27-20-16-15(9-24-19(16)25-10-26-20)17(29)14-5-4-13(28-18(14)22)6-12-7-21(3,23)8-12;1-3-6-24-19-16-15(10-25-20(16)27-11-26-19)17(29)14-5-4-13(28-18(14)22)7-12-8-21(2,23)9-12;1-19(22)5-10(6-19)4-11-2-3-12(16(21)30-11)15(31)13-7-26-17-14(13)18(29-9-28-17)27-8-20(23,24)25/h4-5,9-12H,6-8H2,1-3H3,(H2,24,25,26,27);4-5,10-12H,3,6-9H2,1-2H3,(H2,24,25,26,27);2-3,7,9-10H,4-6,8H2,1H3,(H2,26,27,28,29).
What are the key properties of [2-fluoro-6-[(3-fluoro-3-methylcyclobutyl)methyl]-3-pyridinyl]-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[2-fluoro-6-[(3-fluoro-3-methylcyclobutyl)methyl]-3-pyridinyl]-[4-(propylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[2-fluoro-6-[(3-fluoro-3-methylcyclobutyl)methyl]-3-pyridinyl]-[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
[2-fluoro-6-[(3-fluoro-3-methylcyclobutyl)methyl]-3-pyridinyl]-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[2-fluoro-6-[(3-fluoro-3-methylcyclobutyl)methyl]-3-pyridinyl]-[4-(propylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[2-fluoro-6-[(3-fluoro-3-methylcyclobutyl)methyl]-3-pyridinyl]-[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone has a molecular weight of 1238.28 g/mol, XLogP of 12.83, 19 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-6-[(3-fluoro-3-methylcyclobutyl)methyl]-3-pyridinyl]-[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[2-fluoro-6-[(3-fluoro-3-methylcyclobutyl)methyl]-3-pyridinyl]-[4-(propylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[2-fluoro-6-[(3-fluoro-3-methylcyclobutyl)methyl]-3-pyridinyl]-[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is sourced from PubChem (CID 161152467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).