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

C30H40N8O2 — CID 170253079

IUPACN-[(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
SMILESC=CCn1c(=O)c2cnc(Nc3ccc4c(c3)C(C)(C)CN(C(C)C)C4)nc2n1C(/C=C\C)=N/N(C=O)C(C)C
InChIInChI=1S/C30H40N8O2/c1-9-11-26(34-36(19-39)21(5)6)38-27-24(28(40)37(38)14-10-2)16-31-29(33-27)32-23-13-12-22-17-35(20(3)4)18-30(7,8)25(22)15-23/h9-13,15-16,19-21H,2,14,17-18H2,1,3-8H3,(H,31,32,33)/b11-9-,34-26+
InChIKeyUJEJGKOOUXYWHT-OYEITTFUSA-N
MW544.70 g/mol
LogP4.63
Rot. Bonds9

About 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

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 (PubChem CID 170253079) has the molecular formula C30H40N8O2 and a molecular weight of 544.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID170253079
Molecular FormulaC30H40N8O2
Molecular Weight544.70 g/mol
Exact Mass544.33
IUPAC NameN-[(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
SMILESC=CCn1c(=O)c2cnc(Nc3ccc4c(c3)C(C)(C)CN(C(C)C)C4)nc2n1C(/C=C\C)=N/N(C=O)C(C)C
InChIInChI=1S/C30H40N8O2/c1-9-11-26(34-36(19-39)21(5)6)38-27-24(28(40)37(38)14-10-2)16-31-29(33-27)32-23-13-12-22-17-35(20(3)4)18-30(7,8)25(22)15-23/h9-13,15-16,19-21H,2,14,17-18H2,1,3-8H3,(H,31,32,33)/b11-9-,34-26+
InChIKeyUJEJGKOOUXYWHT-OYEITTFUSA-N
XLogP4.63
TPSA100.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.70
LogP ≤ 54.63
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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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
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
(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-[(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-[(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
(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,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
1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[(2-propan-2-yl-1,3-dihydroisoindol-5-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 175029269
(Z)-4-[6-[4-(2,7-diazaspiro[3.5]nonan-2-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-4-methylimino-N-propan-2-ylbut-2-enamide
CID 170251561
(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
6-(2,3-dihydro-1H-isoindol-5-ylamino)-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;hydron;chloride
CID 146565998
1-[2-[[ethyl(propan-2-yl)amino]methyl]-4-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536790

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)C(C)(C)CN(C(C)C)C4)nc2n1C(/C=C\C)=N/N(C=O)C(C)C.
What is the InChIKey of 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?
The InChIKey is UJEJGKOOUXYWHT-OYEITTFUSA-N. The full InChI is InChI=1S/C30H40N8O2/c1-9-11-26(34-36(19-39)21(5)6)38-27-24(28(40)37(38)14-10-2)16-31-29(33-27)32-23-13-12-22-17-35(20(3)4)18-30(7,8)25(22)15-23/h9-13,15-16,19-21H,2,14,17-18H2,1,3-8H3,(H,31,32,33)/b11-9-,34-26+.
What are the key properties of 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?
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 has a molecular weight of 544.70 g/mol, XLogP of 4.63, 9 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-[(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 is sourced from PubChem (CID 170253079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).