(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

C29H39N9O2 — CID 170251541

IUPAC(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
SMILES[H]/N=C(/C=C\C(=O)NC(C)C)N(c1nc(Nc2ccc(N3CC4(CCNC4)C3)c(C)c2)ncc1C=O)N(C)CC=C
InChIInChI=1S/C29H39N9O2/c1-6-13-36(5)38(25(30)9-10-26(40)33-20(2)3)27-22(16-39)15-32-28(35-27)34-23-7-8-24(21(4)14-23)37-18-29(19-37)11-12-31-17-29/h6-10,14-16,20,30-31H,1,11-13,17-19H2,2-5H3,(H,33,40)(H,32,34,35)/b10-9-,30-25-
InChIKeyCGYLBYSHCPCVFW-HQGFVOCCSA-N
MW545.69 g/mol
LogP3.04
Rot. Bonds11

About (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

(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 (PubChem CID 170251541) has the molecular formula C29H39N9O2 and a molecular weight of 545.69 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170251541
Molecular FormulaC29H39N9O2
Molecular Weight545.69 g/mol
Exact Mass545.32
IUPAC Name(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
SMILES[H]/N=C(/C=C\C(=O)NC(C)C)N(c1nc(Nc2ccc(N3CC4(CCNC4)C3)c(C)c2)ncc1C=O)N(C)CC=C
InChIInChI=1S/C29H39N9O2/c1-6-13-36(5)38(25(30)9-10-26(40)33-20(2)3)27-22(16-39)15-32-28(35-27)34-23-7-8-24(21(4)14-23)37-18-29(19-37)11-12-31-17-29/h6-10,14-16,20,30-31H,1,11-13,17-19H2,2-5H3,(H,33,40)(H,32,34,35)/b10-9-,30-25-
InChIKeyCGYLBYSHCPCVFW-HQGFVOCCSA-N
XLogP3.04
TPSA129.58 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.69
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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'}

Analyze (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 with MolForge

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Related Compounds

(Z)-4-[6-[4-[4-(azetidin-1-yl)piperidin-1-yl]-3-methylanilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-4-imino-N-propan-2-ylbut-2-enamide
CID 170251340
6-[4-(2,7-diazaspiro[3.5]nonan-2-yl)-3-methylanilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 168755893
(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
(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
(Z)-4-[6-[[1-cyclopropyl-4-[4-(dimethylamino)piperidin-1-yl]indol-6-yl]amino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-4-imino-N-propan-2-ylbut-2-enamide
CID 170251790
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-[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
5-chloro-2-N-[4-[7-(dimethylamino)-2-azaspiro[3.5]nonan-2-yl]-3-methylphenyl]-4-N-(2-dimethylphosphanylphenyl)pyrimidine-2,4-diamine
CID 155005303
6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylanilino]-2-prop-2-enyl-1H-pyrazolo[3,4-d]pyrimidin-3-one
CID 143570984
(E)-4-(dimethylamino)-1-[6-[[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]spiro[2H-indole-3,1'-cyclobutane]-1-yl]but-2-en-1-one
CID 118507495
1-[4-[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]-2-methylphenyl]piperazin-1-yl]ethanone
CID 68686334
1-[6-(1-hydroxycyclobutyl)-2-pyridinyl]-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 59555978

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [H]/N=C(/C=C\C(=O)NC(C)C)N(c1nc(Nc2ccc(N3CC4(CCNC4)C3)c(C)c2)ncc1C=O)N(C)CC=C.
What is the InChIKey of (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?
The InChIKey is CGYLBYSHCPCVFW-HQGFVOCCSA-N. The full InChI is InChI=1S/C29H39N9O2/c1-6-13-36(5)38(25(30)9-10-26(40)33-20(2)3)27-22(16-39)15-32-28(35-27)34-23-7-8-24(21(4)14-23)37-18-29(19-37)11-12-31-17-29/h6-10,14-16,20,30-31H,1,11-13,17-19H2,2-5H3,(H,33,40)(H,32,34,35)/b10-9-,30-25-.
What are the key properties of (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?
(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 has a molecular weight of 545.69 g/mol, XLogP of 3.04, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170251541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).