N-[5-[[5-chloro-4-(5-methoxyindazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

C27H31ClN8O3 — CID 121280172

IUPACN-[5-[[5-chloro-4-(5-methoxyindazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(Cl)c(-n3ncc4cc(OC)ccc43)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C27H31ClN8O3/c1-7-25(37)31-20-13-21(24(39-6)14-23(20)35(4)11-10-34(2)3)32-27-29-16-19(28)26(33-27)36-22-9-8-18(38-5)12-17(22)15-30-36/h7-9,12-16H,1,10-11H2,2-6H3,(H,31,37)(H,29,32,33)
InChIKeyDUDCIJQMAKDOBU-UHFFFAOYSA-N
MW551.05 g/mol
LogP4.35
Rot. Bonds11

About N-[5-[[5-chloro-4-(5-methoxyindazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

N-[5-[[5-chloro-4-(5-methoxyindazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 121280172) has the molecular formula C27H31ClN8O3 and a molecular weight of 551.05 g/mol. Its IUPAC name is N-[5-[[5-chloro-4-(5-methoxyindazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[[5-chloro-4-(5-methoxyindazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
PubChem CID121280172
Molecular FormulaC27H31ClN8O3
Molecular Weight551.05 g/mol
Exact Mass550.22
IUPAC NameN-[5-[[5-chloro-4-(5-methoxyindazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(Cl)c(-n3ncc4cc(OC)ccc43)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C27H31ClN8O3/c1-7-25(37)31-20-13-21(24(39-6)14-23(20)35(4)11-10-34(2)3)32-27-29-16-19(28)26(33-27)36-22-9-8-18(38-5)12-17(22)15-30-36/h7-9,12-16H,1,10-11H2,2-6H3,(H,31,37)(H,29,32,33)
InChIKeyDUDCIJQMAKDOBU-UHFFFAOYSA-N
XLogP4.35
TPSA109.67 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.05
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[5-chloro-4-(5-methoxyindazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?
The IUPAC name of N-[5-[[5-chloro-4-(5-methoxyindazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (CID 121280172) is N-[5-[[5-chloro-4-(5-methoxyindazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[[5-chloro-4-(5-methoxyindazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?
The canonical SMILES for N-[5-[[5-chloro-4-(5-methoxyindazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-n3ncc4cc(OC)ccc43)n2)c(OC)cc1N(C)CCN(C)C.
What is the InChIKey of N-[5-[[5-chloro-4-(5-methoxyindazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?
The InChIKey is DUDCIJQMAKDOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN8O3/c1-7-25(37)31-20-13-21(24(39-6)14-23(20)35(4)11-10-34(2)3)32-27-29-16-19(28)26(33-27)36-22-9-8-18(38-5)12-17(22)15-30-36/h7-9,12-16H,1,10-11H2,2-6H3,(H,31,37)(H,29,32,33).
What are the key properties of N-[5-[[5-chloro-4-(5-methoxyindazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?
N-[5-[[5-chloro-4-(5-methoxyindazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 551.05 g/mol, XLogP of 4.35, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[5-chloro-4-(5-methoxyindazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 121280172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).