N-[(E)-[(Z)-1-[6-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl]but-2-enylidene]amino]-N-propan-2-ylformamide

C29H40N8O2 — CID 170251855

IUPACN-[(E)-[(Z)-1-[6-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl]but-2-enylidene]amino]-N-propan-2-ylformamide
SMILESC/C=C\C(=N/N(C=O)C(C)C)n1c2nc(Nc3ccc(C4CCN(C)CC4)c(C)c3)ncc2c(=O)n1C(C)C
InChIInChI=1S/C29H40N8O2/c1-8-9-26(33-35(18-38)19(2)3)37-27-25(28(39)36(37)20(4)5)17-30-29(32-27)31-23-10-11-24(21(6)16-23)22-12-14-34(7)15-13-22/h8-11,16-20,22H,12-15H2,1-7H3,(H,30,31,32)/b9-8-,33-26+
InChIKeyDUUFGJXGCMOGFN-UKYLRCIDSA-N
MW532.69 g/mol
LogP4.64
Rot. Bonds8

About N-[(E)-[(Z)-1-[6-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl]but-2-enylidene]amino]-N-propan-2-ylformamide

N-[(E)-[(Z)-1-[6-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl]but-2-enylidene]amino]-N-propan-2-ylformamide (PubChem CID 170251855) has the molecular formula C29H40N8O2 and a molecular weight of 532.69 g/mol. Its IUPAC name is N-[(E)-[(Z)-1-[6-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl]but-2-enylidene]amino]-N-propan-2-ylformamide.

Molecular Properties

Compound NameN-[(E)-[(Z)-1-[6-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl]but-2-enylidene]amino]-N-propan-2-ylformamide
PubChem CID170251855
Molecular FormulaC29H40N8O2
Molecular Weight532.69 g/mol
Exact Mass532.33
IUPAC NameN-[(E)-[(Z)-1-[6-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl]but-2-enylidene]amino]-N-propan-2-ylformamide
SMILESC/C=C\C(=N/N(C=O)C(C)C)n1c2nc(Nc3ccc(C4CCN(C)CC4)c(C)c3)ncc2c(=O)n1C(C)C
InChIInChI=1S/C29H40N8O2/c1-8-9-26(33-35(18-38)19(2)3)37-27-25(28(39)36(37)20(4)5)17-30-29(32-27)31-23-10-11-24(21(6)16-23)22-12-14-34(7)15-13-22/h8-11,16-20,22H,12-15H2,1-7H3,(H,30,31,32)/b9-8-,33-26+
InChIKeyDUUFGJXGCMOGFN-UKYLRCIDSA-N
XLogP4.64
TPSA100.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.69
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(E)-[(Z)-1-[6-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl]but-2-enylidene]amino]-N-propan-2-ylformamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(E)-[(Z)-1-[6-(3-methyl-4-pyrrolidin-1-ylanilino)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]but-2-enylidene]amino]-N-propan-2-ylformamide
CID 170252581
(Z,4E)-4-[tert-butyl(methyl)hydrazinylidene]-4-[6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl]but-2-enal
CID 170253304
(2E,4E)-2-fluoro-4-[6-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-5-[methyl(propan-2-yl)amino]penta-2,4-dienal
CID 170255757
N-[(E)-[(Z)-1-[6-[(4,4-dimethyl-2-propan-2-yl-1,3-dihydroisoquinolin-6-yl)amino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]but-2-enylidene]amino]-N-propan-2-ylformamide
CID 170253079
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
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
(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
6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one
CID 168755809
N-[(1E,3Z)-2-[6-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]penta-1,3-dienyl]-N-propan-2-ylformamide
CID 170253383
N-(2-bromophenyl)-4-methoxy-2-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidine-5-carboxamide
CID 171834826
N-(2-chloro-4,6-difluorophenyl)-4-methoxy-2-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidine-5-carboxamide
CID 171834953
(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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(Z)-1-[6-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl]but-2-enylidene]amino]-N-propan-2-ylformamide?
The IUPAC name of N-[(E)-[(Z)-1-[6-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl]but-2-enylidene]amino]-N-propan-2-ylformamide (CID 170251855) is N-[(E)-[(Z)-1-[6-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl]but-2-enylidene]amino]-N-propan-2-ylformamide.
What is the SMILES notation for N-[(E)-[(Z)-1-[6-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl]but-2-enylidene]amino]-N-propan-2-ylformamide?
The canonical SMILES for N-[(E)-[(Z)-1-[6-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl]but-2-enylidene]amino]-N-propan-2-ylformamide is C/C=C\C(=N/N(C=O)C(C)C)n1c2nc(Nc3ccc(C4CCN(C)CC4)c(C)c3)ncc2c(=O)n1C(C)C.
What is the InChIKey of N-[(E)-[(Z)-1-[6-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl]but-2-enylidene]amino]-N-propan-2-ylformamide?
The InChIKey is DUUFGJXGCMOGFN-UKYLRCIDSA-N. The full InChI is InChI=1S/C29H40N8O2/c1-8-9-26(33-35(18-38)19(2)3)37-27-25(28(39)36(37)20(4)5)17-30-29(32-27)31-23-10-11-24(21(6)16-23)22-12-14-34(7)15-13-22/h8-11,16-20,22H,12-15H2,1-7H3,(H,30,31,32)/b9-8-,33-26+.
What are the key properties of N-[(E)-[(Z)-1-[6-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl]but-2-enylidene]amino]-N-propan-2-ylformamide?
N-[(E)-[(Z)-1-[6-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl]but-2-enylidene]amino]-N-propan-2-ylformamide has a molecular weight of 532.69 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(Z)-1-[6-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl]but-2-enylidene]amino]-N-propan-2-ylformamide is sourced from PubChem (CID 170251855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).