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

C29H35N7O2 — CID 170253383

IUPACN-[(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
SMILESC=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CN(C)CC43CC3)nc2n1C(/C=C\C)=C/N(C=O)C(C)C
InChIInChI=1S/C29H35N7O2/c1-6-8-23(17-34(19-37)20(3)4)36-26-24(27(38)35(36)13-7-2)15-30-28(32-26)31-22-9-10-25-21(14-22)16-33(5)18-29(25)11-12-29/h6-10,14-15,17,19-20H,2,11-13,16,18H2,1,3-5H3,(H,30,31,32)/b8-6-,23-17+
InChIKeyKBQKLFIJWKXRHS-JOZYSAAESA-N
MW513.65 g/mol
LogP4.24
Rot. Bonds9

About 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

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 (PubChem CID 170253383) has the molecular formula C29H35N7O2 and a molecular weight of 513.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID170253383
Molecular FormulaC29H35N7O2
Molecular Weight513.65 g/mol
Exact Mass513.29
IUPAC NameN-[(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
SMILESC=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CN(C)CC43CC3)nc2n1C(/C=C\C)=C/N(C=O)C(C)C
InChIInChI=1S/C29H35N7O2/c1-6-8-23(17-34(19-37)20(3)4)36-26-24(27(38)35(36)13-7-2)15-30-28(32-26)31-22-9-10-25-21(14-22)16-33(5)18-29(25)11-12-29/h6-10,14-15,17,19-20H,2,11-13,16,18H2,1,3-5H3,(H,30,31,32)/b8-6-,23-17+
InChIKeyKBQKLFIJWKXRHS-JOZYSAAESA-N
XLogP4.24
TPSA88.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.65
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
2-ethyl-6-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-1-(6-oxo-1-propan-2-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one
CID 166899210
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
(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
(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
ethane;1-[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]-6-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 142525284
6-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-(6-methyl-2-pyridinyl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 171348302
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
1-(2-tert-butyl-4-pyridinyl)-2-prop-2-enyl-6-[(1,1,2-trimethyl-3,4-dihydroisoquinolin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one
CID 138536478
2-cyclopropyl-6-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-1-(6-oxo-1-propan-2-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one
CID 166899216
6-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-1-[6-(2-oxo-1-pyridinyl)-2-pyridinyl]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one
CID 42602863

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CN(C)CC43CC3)nc2n1C(/C=C\C)=C/N(C=O)C(C)C.
What is the InChIKey of 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?
The InChIKey is KBQKLFIJWKXRHS-JOZYSAAESA-N. The full InChI is InChI=1S/C29H35N7O2/c1-6-8-23(17-34(19-37)20(3)4)36-26-24(27(38)35(36)13-7-2)15-30-28(32-26)31-22-9-10-25-21(14-22)16-33(5)18-29(25)11-12-29/h6-10,14-15,17,19-20H,2,11-13,16,18H2,1,3-5H3,(H,30,31,32)/b8-6-,23-17+.
What are the key properties of 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?
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 has a molecular weight of 513.65 g/mol, XLogP of 4.24, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170253383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).