N-(4-aminocyclohexyl)-2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetamide

C29H34N6O4 — CID 58973842

IUPACN-(4-aminocyclohexyl)-2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetamide
SMILESCOc1cc(Nc2ncc3ccn(-c4cccc(CC(=O)NC5CCC(N)CC5)c4)c3n2)cc(OC)c1OC
InChIInChI=1S/C29H34N6O4/c1-37-24-15-22(16-25(38-2)27(24)39-3)33-29-31-17-19-11-12-35(28(19)34-29)23-6-4-5-18(13-23)14-26(36)32-21-9-7-20(30)8-10-21/h4-6,11-13,15-17,20-21H,7-10,14,30H2,1-3H3,(H,32,36)(H,31,33,34)
InChIKeyYOVTWLUGYTWOIA-UHFFFAOYSA-N
MW530.63 g/mol
LogP4.12
Rot. Bonds9

About N-(4-aminocyclohexyl)-2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetamide

N-(4-aminocyclohexyl)-2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetamide (PubChem CID 58973842) has the molecular formula C29H34N6O4 and a molecular weight of 530.63 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-(4-aminocyclohexyl)-2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetamide
PubChem CID58973842
Molecular FormulaC29H34N6O4
Molecular Weight530.63 g/mol
Exact Mass530.26
IUPAC NameN-(4-aminocyclohexyl)-2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetamide
SMILESCOc1cc(Nc2ncc3ccn(-c4cccc(CC(=O)NC5CCC(N)CC5)c4)c3n2)cc(OC)c1OC
InChIInChI=1S/C29H34N6O4/c1-37-24-15-22(16-25(38-2)27(24)39-3)33-29-31-17-19-11-12-35(28(19)34-29)23-6-4-5-18(13-23)14-26(36)32-21-9-7-20(30)8-10-21/h4-6,11-13,15-17,20-21H,7-10,14,30H2,1-3H3,(H,32,36)(H,31,33,34)
InChIKeyYOVTWLUGYTWOIA-UHFFFAOYSA-N
XLogP4.12
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.63
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(4-aminocyclohexyl)-2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetamide?
The IUPAC name of N-(4-aminocyclohexyl)-2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetamide (CID 58973842) is N-(4-aminocyclohexyl)-2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetamide.
What is the SMILES notation for N-(4-aminocyclohexyl)-2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetamide?
The canonical SMILES for N-(4-aminocyclohexyl)-2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetamide is COc1cc(Nc2ncc3ccn(-c4cccc(CC(=O)NC5CCC(N)CC5)c4)c3n2)cc(OC)c1OC.
What is the InChIKey of N-(4-aminocyclohexyl)-2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetamide?
The InChIKey is YOVTWLUGYTWOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O4/c1-37-24-15-22(16-25(38-2)27(24)39-3)33-29-31-17-19-11-12-35(28(19)34-29)23-6-4-5-18(13-23)14-26(36)32-21-9-7-20(30)8-10-21/h4-6,11-13,15-17,20-21H,7-10,14,30H2,1-3H3,(H,32,36)(H,31,33,34).
What are the key properties of N-(4-aminocyclohexyl)-2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetamide?
N-(4-aminocyclohexyl)-2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetamide has a molecular weight of 530.63 g/mol, XLogP of 4.12, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminocyclohexyl)-2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetamide is sourced from PubChem (CID 58973842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).