4-[5-chloro-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindole-6-carboxamide

C29H33ClN8O3 — CID 130205928

IUPAC4-[5-chloro-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindole-6-carboxamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cc(C(N)=O)cc4c3ccn4C)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C29H33ClN8O3/c1-7-26(39)33-21-14-22(25(41-6)15-24(21)38(5)11-10-36(2)3)34-29-32-16-20(30)27(35-29)19-12-17(28(31)40)13-23-18(19)8-9-37(23)4/h7-9,12-16H,1,10-11H2,2-6H3,(H2,31,40)(H,33,39)(H,32,34,35)
InChIKeyRHSWKSOLSABYHY-UHFFFAOYSA-N
MW577.09 g/mol
LogP4.26
Rot. Bonds11

About 4-[5-chloro-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindole-6-carboxamide

4-[5-chloro-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindole-6-carboxamide (PubChem CID 130205928) has the molecular formula C29H33ClN8O3 and a molecular weight of 577.09 g/mol. Its IUPAC name is 4-[5-chloro-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindole-6-carboxamide.

Molecular Properties

Compound Name4-[5-chloro-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindole-6-carboxamide
PubChem CID130205928
Molecular FormulaC29H33ClN8O3
Molecular Weight577.09 g/mol
Exact Mass576.24
IUPAC Name4-[5-chloro-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindole-6-carboxamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cc(C(N)=O)cc4c3ccn4C)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C29H33ClN8O3/c1-7-26(39)33-21-14-22(25(41-6)15-24(21)38(5)11-10-36(2)3)34-29-32-16-20(30)27(35-29)19-12-17(28(31)40)13-23-18(19)8-9-37(23)4/h7-9,12-16H,1,10-11H2,2-6H3,(H2,31,40)(H,33,39)(H,32,34,35)
InChIKeyRHSWKSOLSABYHY-UHFFFAOYSA-N
XLogP4.26
TPSA130.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.09
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 4-[5-chloro-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindole-6-carboxamide?
The IUPAC name of 4-[5-chloro-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindole-6-carboxamide (CID 130205928) is 4-[5-chloro-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindole-6-carboxamide.
What is the SMILES notation for 4-[5-chloro-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindole-6-carboxamide?
The canonical SMILES for 4-[5-chloro-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindole-6-carboxamide is C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cc(C(N)=O)cc4c3ccn4C)n2)c(OC)cc1N(C)CCN(C)C.
What is the InChIKey of 4-[5-chloro-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindole-6-carboxamide?
The InChIKey is RHSWKSOLSABYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN8O3/c1-7-26(39)33-21-14-22(25(41-6)15-24(21)38(5)11-10-36(2)3)34-29-32-16-20(30)27(35-29)19-12-17(28(31)40)13-23-18(19)8-9-37(23)4/h7-9,12-16H,1,10-11H2,2-6H3,(H2,31,40)(H,33,39)(H,32,34,35).
What are the key properties of 4-[5-chloro-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindole-6-carboxamide?
4-[5-chloro-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindole-6-carboxamide has a molecular weight of 577.09 g/mol, XLogP of 4.26, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindole-6-carboxamide is sourced from PubChem (CID 130205928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).