(E)-N-[3-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]-4-piperidin-1-ylbut-2-enamide

C30H34ClN7O4 — CID 87055272

IUPAC(E)-N-[3-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]-4-piperidin-1-ylbut-2-enamide
SMILESCOc1ccc(NC(=O)/C=C/CN2CCCCC2)cc1Nc1ncc(Cl)c(Nc2ccccc2C(=O)C(=O)N(C)C)n1
InChIInChI=1S/C30H34ClN7O4/c1-37(2)29(41)27(40)21-10-5-6-11-23(21)34-28-22(31)19-32-30(36-28)35-24-18-20(13-14-25(24)42-3)33-26(39)12-9-17-38-15-7-4-8-16-38/h5-6,9-14,18-19H,4,7-8,15-17H2,1-3H3,(H,33,39)(H2,32,34,35,36)/b12-9+
InChIKeyODYWZOHJRMOVNL-FMIVXFBMSA-N
MW592.10 g/mol
LogP4.88
Rot. Bonds11

About (E)-N-[3-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]-4-piperidin-1-ylbut-2-enamide

(E)-N-[3-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]-4-piperidin-1-ylbut-2-enamide (PubChem CID 87055272) has the molecular formula C30H34ClN7O4 and a molecular weight of 592.10 g/mol. Its IUPAC name is (E)-N-[3-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]-4-piperidin-1-ylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]-4-piperidin-1-ylbut-2-enamide
PubChem CID87055272
Molecular FormulaC30H34ClN7O4
Molecular Weight592.10 g/mol
Exact Mass591.24
IUPAC Name(E)-N-[3-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]-4-piperidin-1-ylbut-2-enamide
SMILESCOc1ccc(NC(=O)/C=C/CN2CCCCC2)cc1Nc1ncc(Cl)c(Nc2ccccc2C(=O)C(=O)N(C)C)n1
InChIInChI=1S/C30H34ClN7O4/c1-37(2)29(41)27(40)21-10-5-6-11-23(21)34-28-22(31)19-32-30(36-28)35-24-18-20(13-14-25(24)42-3)33-26(39)12-9-17-38-15-7-4-8-16-38/h5-6,9-14,18-19H,4,7-8,15-17H2,1-3H3,(H,33,39)(H2,32,34,35,36)/b12-9+
InChIKeyODYWZOHJRMOVNL-FMIVXFBMSA-N
XLogP4.88
TPSA128.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.10
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[3-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]-4-piperidin-1-ylbut-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]-4-piperidin-1-ylbut-2-enamide?
The IUPAC name of (E)-N-[3-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]-4-piperidin-1-ylbut-2-enamide (CID 87055272) is (E)-N-[3-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]-4-piperidin-1-ylbut-2-enamide.
What is the SMILES notation for (E)-N-[3-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]-4-piperidin-1-ylbut-2-enamide?
The canonical SMILES for (E)-N-[3-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]-4-piperidin-1-ylbut-2-enamide is COc1ccc(NC(=O)/C=C/CN2CCCCC2)cc1Nc1ncc(Cl)c(Nc2ccccc2C(=O)C(=O)N(C)C)n1.
What is the InChIKey of (E)-N-[3-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]-4-piperidin-1-ylbut-2-enamide?
The InChIKey is ODYWZOHJRMOVNL-FMIVXFBMSA-N. The full InChI is InChI=1S/C30H34ClN7O4/c1-37(2)29(41)27(40)21-10-5-6-11-23(21)34-28-22(31)19-32-30(36-28)35-24-18-20(13-14-25(24)42-3)33-26(39)12-9-17-38-15-7-4-8-16-38/h5-6,9-14,18-19H,4,7-8,15-17H2,1-3H3,(H,33,39)(H2,32,34,35,36)/b12-9+.
What are the key properties of (E)-N-[3-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]-4-piperidin-1-ylbut-2-enamide?
(E)-N-[3-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]-4-piperidin-1-ylbut-2-enamide has a molecular weight of 592.10 g/mol, XLogP of 4.88, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-4-methoxyphenyl]-4-piperidin-1-ylbut-2-enamide is sourced from PubChem (CID 87055272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).