(Z)-N-[2-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]anilino]-5-formylpyrimidin-4-yl]-N'-[methyl(propan-2-yl)amino]-N-[methyl(prop-2-enyl)amino]-4-oxobut-2-enimidamide

C29H39F2N9O2 — CID 170251217

IUPAC(Z)-N-[2-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]anilino]-5-formylpyrimidin-4-yl]-N'-[methyl(propan-2-yl)amino]-N-[methyl(prop-2-enyl)amino]-4-oxobut-2-enimidamide
SMILESC=CCN(C)N(C(/C=C\C=O)=N/N(C)C(C)C)c1nc(Nc2ccc(N3CCN(CC(F)F)CC3)cc2)ncc1C=O
InChIInChI=1S/C29H39F2N9O2/c1-6-13-36(4)40(27(8-7-18-41)35-37(5)22(2)3)28-23(21-42)19-32-29(34-28)33-24-9-11-25(12-10-24)39-16-14-38(15-17-39)20-26(30)31/h6-12,18-19,21-22,26H,1,13-17,20H2,2-5H3,(H,32,33,34)/b8-7-,35-27+
InChIKeyGKGWRBZYCHDAEB-KUFXMGOTSA-N
MW583.69 g/mol
LogP3.67
Rot. Bonds14

About (Z)-N-[2-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]anilino]-5-formylpyrimidin-4-yl]-N'-[methyl(propan-2-yl)amino]-N-[methyl(prop-2-enyl)amino]-4-oxobut-2-enimidamide

(Z)-N-[2-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]anilino]-5-formylpyrimidin-4-yl]-N'-[methyl(propan-2-yl)amino]-N-[methyl(prop-2-enyl)amino]-4-oxobut-2-enimidamide (PubChem CID 170251217) has the molecular formula C29H39F2N9O2 and a molecular weight of 583.69 g/mol. Its IUPAC name is (Z)-N-[2-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]anilino]-5-formylpyrimidin-4-yl]-N'-[methyl(propan-2-yl)amino]-N-[methyl(prop-2-enyl)amino]-4-oxobut-2-enimidamide.

Molecular Properties

Compound Name(Z)-N-[2-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]anilino]-5-formylpyrimidin-4-yl]-N'-[methyl(propan-2-yl)amino]-N-[methyl(prop-2-enyl)amino]-4-oxobut-2-enimidamide
PubChem CID170251217
Molecular FormulaC29H39F2N9O2
Molecular Weight583.69 g/mol
Exact Mass583.32
IUPAC Name(Z)-N-[2-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]anilino]-5-formylpyrimidin-4-yl]-N'-[methyl(propan-2-yl)amino]-N-[methyl(prop-2-enyl)amino]-4-oxobut-2-enimidamide
SMILESC=CCN(C)N(C(/C=C\C=O)=N/N(C)C(C)C)c1nc(Nc2ccc(N3CCN(CC(F)F)CC3)cc2)ncc1C=O
InChIInChI=1S/C29H39F2N9O2/c1-6-13-36(4)40(27(8-7-18-41)35-37(5)22(2)3)28-23(21-42)19-32-29(34-28)33-24-9-11-25(12-10-24)39-16-14-38(15-17-39)20-26(30)31/h6-12,18-19,21-22,26H,1,13-17,20H2,2-5H3,(H,32,33,34)/b8-7-,35-27+
InChIKeyGKGWRBZYCHDAEB-KUFXMGOTSA-N
XLogP3.67
TPSA100.51 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.69
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(Z,4E)-4-[6-[4-[4-(4,4-difluoropiperidin-1-yl)piperidin-1-yl]anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-4-[methyl(propan-2-yl)hydrazinylidene]but-2-enal
CID 170252760
(Z,4E)-4-[6-[3-methyl-4-[4-(methylamino)piperidin-1-yl]anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-4-[methyl(propan-2-yl)hydrazinylidene]but-2-enal
CID 170251397
(Z)-4-[[2-[4-(2,7-diazaspiro[3.4]octan-2-yl)-3-methylanilino]-5-formylpyrimidin-4-yl]-[methyl(prop-2-enyl)amino]amino]-4-imino-N-propan-2-ylbut-2-enamide
CID 170251541
(Z,4E)-4-[6-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-4-[methyl(propan-2-yl)hydrazinylidene]but-2-enal
CID 170251709
N,N-dimethyl-2-[4-[4-[(3-oxo-2-prop-2-enyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]piperazin-1-yl]acetamide
CID 143571046
N-cyclopentyl-N-[5-[(2-oxopyrrolidin-3-yl)methyl]-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]formamide
CID 154974166
5-bromo-2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine
CID 142899054
N-[(E)-[(Z)-1-[3-oxo-2-prop-2-enyl-6-[4-(3,4,5-trimethylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]but-2-enylidene]amino]-N-propan-2-ylformamide
CID 170252636
2-[1-[4-[[4-(benzylamino)-5-formylpyrimidin-2-yl]amino]phenyl]piperidin-4-yl]ethyl-tert-butylcarbamic acid
CID 87381383
4-[4-(methylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]but-3-en-2-one
CID 90456817
N-[(1E,3E)-4-fluoro-2-[6-[4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl]penta-1,3-dienyl]-N-propan-2-ylformamide
CID 170253550
N-[3-[2-[4-(4-acetylpiperazin-1-yl)anilino]quinazolin-8-yl]-2-fluorophenyl]-4-(dimethylamino)but-2-enamide
CID 123768917

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[2-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]anilino]-5-formylpyrimidin-4-yl]-N'-[methyl(propan-2-yl)amino]-N-[methyl(prop-2-enyl)amino]-4-oxobut-2-enimidamide?
The IUPAC name of (Z)-N-[2-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]anilino]-5-formylpyrimidin-4-yl]-N'-[methyl(propan-2-yl)amino]-N-[methyl(prop-2-enyl)amino]-4-oxobut-2-enimidamide (CID 170251217) is (Z)-N-[2-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]anilino]-5-formylpyrimidin-4-yl]-N'-[methyl(propan-2-yl)amino]-N-[methyl(prop-2-enyl)amino]-4-oxobut-2-enimidamide.
What is the SMILES notation for (Z)-N-[2-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]anilino]-5-formylpyrimidin-4-yl]-N'-[methyl(propan-2-yl)amino]-N-[methyl(prop-2-enyl)amino]-4-oxobut-2-enimidamide?
The canonical SMILES for (Z)-N-[2-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]anilino]-5-formylpyrimidin-4-yl]-N'-[methyl(propan-2-yl)amino]-N-[methyl(prop-2-enyl)amino]-4-oxobut-2-enimidamide is C=CCN(C)N(C(/C=C\C=O)=N/N(C)C(C)C)c1nc(Nc2ccc(N3CCN(CC(F)F)CC3)cc2)ncc1C=O.
What is the InChIKey of (Z)-N-[2-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]anilino]-5-formylpyrimidin-4-yl]-N'-[methyl(propan-2-yl)amino]-N-[methyl(prop-2-enyl)amino]-4-oxobut-2-enimidamide?
The InChIKey is GKGWRBZYCHDAEB-KUFXMGOTSA-N. The full InChI is InChI=1S/C29H39F2N9O2/c1-6-13-36(4)40(27(8-7-18-41)35-37(5)22(2)3)28-23(21-42)19-32-29(34-28)33-24-9-11-25(12-10-24)39-16-14-38(15-17-39)20-26(30)31/h6-12,18-19,21-22,26H,1,13-17,20H2,2-5H3,(H,32,33,34)/b8-7-,35-27+.
What are the key properties of (Z)-N-[2-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]anilino]-5-formylpyrimidin-4-yl]-N'-[methyl(propan-2-yl)amino]-N-[methyl(prop-2-enyl)amino]-4-oxobut-2-enimidamide?
(Z)-N-[2-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]anilino]-5-formylpyrimidin-4-yl]-N'-[methyl(propan-2-yl)amino]-N-[methyl(prop-2-enyl)amino]-4-oxobut-2-enimidamide has a molecular weight of 583.69 g/mol, XLogP of 3.67, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[2-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]anilino]-5-formylpyrimidin-4-yl]-N'-[methyl(propan-2-yl)amino]-N-[methyl(prop-2-enyl)amino]-4-oxobut-2-enimidamide is sourced from PubChem (CID 170251217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).