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

C28H32N6O4 — CID 58973810

IUPACN-(4-aminocyclohexyl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide
SMILESCOc1cc(Nc2ncc3ccn(-c4cccc(C(=O)NC5CCC(N)CC5)c4)c3n2)cc(OC)c1OC
InChIInChI=1S/C28H32N6O4/c1-36-23-14-21(15-24(37-2)25(23)38-3)32-28-30-16-18-11-12-34(26(18)33-28)22-6-4-5-17(13-22)27(35)31-20-9-7-19(29)8-10-20/h4-6,11-16,19-20H,7-10,29H2,1-3H3,(H,31,35)(H,30,32,33)
InChIKeyJDODZSJMCHVYSJ-UHFFFAOYSA-N
MW516.60 g/mol
LogP4.19
Rot. Bonds8

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

N-(4-aminocyclohexyl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide (PubChem CID 58973810) has the molecular formula C28H32N6O4 and a molecular weight of 516.60 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide.

Molecular Properties

Compound NameN-(4-aminocyclohexyl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide
PubChem CID58973810
Molecular FormulaC28H32N6O4
Molecular Weight516.60 g/mol
Exact Mass516.25
IUPAC NameN-(4-aminocyclohexyl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide
SMILESCOc1cc(Nc2ncc3ccn(-c4cccc(C(=O)NC5CCC(N)CC5)c4)c3n2)cc(OC)c1OC
InChIInChI=1S/C28H32N6O4/c1-36-23-14-21(15-24(37-2)25(23)38-3)32-28-30-16-18-11-12-34(26(18)33-28)22-6-4-5-17(13-22)27(35)31-20-9-7-19(29)8-10-20/h4-6,11-16,19-20H,7-10,29H2,1-3H3,(H,31,35)(H,30,32,33)
InChIKeyJDODZSJMCHVYSJ-UHFFFAOYSA-N
XLogP4.19
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.60
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(4-aminocyclohexyl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide?
The IUPAC name of N-(4-aminocyclohexyl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide (CID 58973810) is N-(4-aminocyclohexyl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide.
What is the SMILES notation for N-(4-aminocyclohexyl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide?
The canonical SMILES for N-(4-aminocyclohexyl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide is COc1cc(Nc2ncc3ccn(-c4cccc(C(=O)NC5CCC(N)CC5)c4)c3n2)cc(OC)c1OC.
What is the InChIKey of N-(4-aminocyclohexyl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide?
The InChIKey is JDODZSJMCHVYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O4/c1-36-23-14-21(15-24(37-2)25(23)38-3)32-28-30-16-18-11-12-34(26(18)33-28)22-6-4-5-17(13-22)27(35)31-20-9-7-19(29)8-10-20/h4-6,11-16,19-20H,7-10,29H2,1-3H3,(H,31,35)(H,30,32,33).
What are the key properties of N-(4-aminocyclohexyl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide?
N-(4-aminocyclohexyl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide has a molecular weight of 516.60 g/mol, XLogP of 4.19, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminocyclohexyl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide is sourced from PubChem (CID 58973810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).