(E)-N-[5-[[5-chloro-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-4-methylpent-2-enamide

C29H38ClN7O2S — CID 166636592

IUPAC(E)-N-[5-[[5-chloro-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-4-methylpent-2-enamide
SMILESCOc1cc(N(C)CCN(C)C)c(NC(=O)/C=C/C(C)C)cc1Nc1ncc(Cl)c(N2CCc3sccc3C2)n1
InChIInChI=1S/C29H38ClN7O2S/c1-19(2)7-8-27(38)32-22-15-23(25(39-6)16-24(22)36(5)13-12-35(3)4)33-29-31-17-21(30)28(34-29)37-11-9-26-20(18-37)10-14-40-26/h7-8,10,14-17,19H,9,11-13,18H2,1-6H3,(H,32,38)(H,31,33,34)/b8-7+
InChIKeyIQZNBZCDYGUJEV-BQYQJAHWSA-N
MW584.19 g/mol
LogP5.65
Rot. Bonds11

About (E)-N-[5-[[5-chloro-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-4-methylpent-2-enamide

(E)-N-[5-[[5-chloro-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-4-methylpent-2-enamide (PubChem CID 166636592) has the molecular formula C29H38ClN7O2S and a molecular weight of 584.19 g/mol. Its IUPAC name is (E)-N-[5-[[5-chloro-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-4-methylpent-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-[[5-chloro-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-4-methylpent-2-enamide
PubChem CID166636592
Molecular FormulaC29H38ClN7O2S
Molecular Weight584.19 g/mol
Exact Mass583.25
IUPAC Name(E)-N-[5-[[5-chloro-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-4-methylpent-2-enamide
SMILESCOc1cc(N(C)CCN(C)C)c(NC(=O)/C=C/C(C)C)cc1Nc1ncc(Cl)c(N2CCc3sccc3C2)n1
InChIInChI=1S/C29H38ClN7O2S/c1-19(2)7-8-27(38)32-22-15-23(25(39-6)16-24(22)36(5)13-12-35(3)4)33-29-31-17-21(30)28(34-29)37-11-9-26-20(18-37)10-14-40-26/h7-8,10,14-17,19H,9,11-13,18H2,1-6H3,(H,32,38)(H,31,33,34)/b8-7+
InChIKeyIQZNBZCDYGUJEV-BQYQJAHWSA-N
XLogP5.65
TPSA85.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.19
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (E)-N-[5-[[5-chloro-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-4-methylpent-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-[[5-chloro-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-4-methylpent-2-enamide?
The IUPAC name of (E)-N-[5-[[5-chloro-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-4-methylpent-2-enamide (CID 166636592) is (E)-N-[5-[[5-chloro-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-4-methylpent-2-enamide.
What is the SMILES notation for (E)-N-[5-[[5-chloro-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-4-methylpent-2-enamide?
The canonical SMILES for (E)-N-[5-[[5-chloro-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-4-methylpent-2-enamide is COc1cc(N(C)CCN(C)C)c(NC(=O)/C=C/C(C)C)cc1Nc1ncc(Cl)c(N2CCc3sccc3C2)n1.
What is the InChIKey of (E)-N-[5-[[5-chloro-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-4-methylpent-2-enamide?
The InChIKey is IQZNBZCDYGUJEV-BQYQJAHWSA-N. The full InChI is InChI=1S/C29H38ClN7O2S/c1-19(2)7-8-27(38)32-22-15-23(25(39-6)16-24(22)36(5)13-12-35(3)4)33-29-31-17-21(30)28(34-29)37-11-9-26-20(18-37)10-14-40-26/h7-8,10,14-17,19H,9,11-13,18H2,1-6H3,(H,32,38)(H,31,33,34)/b8-7+.
What are the key properties of (E)-N-[5-[[5-chloro-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-4-methylpent-2-enamide?
(E)-N-[5-[[5-chloro-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-4-methylpent-2-enamide has a molecular weight of 584.19 g/mol, XLogP of 5.65, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-[[5-chloro-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-4-methylpent-2-enamide is sourced from PubChem (CID 166636592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).