(3,5-dimethylphenyl)-[4-[2-(2-ethylbutylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone

C32H45N5O2 — CID 158049886

About (3,5-dimethylphenyl)-[4-[2-(2-ethylbutylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone

(3,5-dimethylphenyl)-[4-[2-(2-ethylbutylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone (PubChem CID 158049886) has the molecular formula C32H45N5O2 and a molecular weight of 531.75 g/mol. Its IUPAC name is (3,5-dimethylphenyl)-[4-[2-(2-ethylbutylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: (3,5-dimethylphenyl)-[4-[2-(2-ethylbutylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone
• PubChem CID: 158049886
• Molecular Formula: C32H45N5O2
• Molecular Weight: 531.75 g/mol
• Exact Mass: 531.36
• IUPAC Name: (3,5-dimethylphenyl)-[4-[2-(2-ethylbutylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone
• SMILES: CCC(CC)CNc1ncc2c(C3CCN(C(=O)c4cc(C)cc(C)c4)CC3)cn(C3CCC(O)CC3)c2n1
• InChI: InChI=1S/C32H45N5O2/c1-5-23(6-2)18-33-32-34-19-28-29(20-37(30(28)35-32)26-7-9-27(38)10-8-26)24-11-13-36(14-12-24)31(39)25-16-21(3)15-22(4)17-25/h15-17,19-20,23-24,26-27,38H,5-14,18H2,1-4H3,(H,33,34,35)
• InChIKey: DVKZQTNSBVWMPL-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 83.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.75
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl)-[4-[2-(2-ethylbutylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone?

The IUPAC name of (3,5-dimethylphenyl)-[4-[2-(2-ethylbutylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone (CID 158049886) is (3,5-dimethylphenyl)-[4-[2-(2-ethylbutylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone.

What is the SMILES notation for (3,5-dimethylphenyl)-[4-[2-(2-ethylbutylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone?

The canonical SMILES for (3,5-dimethylphenyl)-[4-[2-(2-ethylbutylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone is CCC(CC)CNc1ncc2c(C3CCN(C(=O)c4cc(C)cc(C)c4)CC3)cn(C3CCC(O)CC3)c2n1.

What is the InChIKey of (3,5-dimethylphenyl)-[4-[2-(2-ethylbutylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone?

The InChIKey is DVKZQTNSBVWMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N5O2/c1-5-23(6-2)18-33-32-34-19-28-29(20-37(30(28)35-32)26-7-9-27(38)10-8-26)24-11-13-36(14-12-24)31(39)25-16-21(3)15-22(4)17-25/h15-17,19-20,23-24,26-27,38H,5-14,18H2,1-4H3,(H,33,34,35).

What are the key properties of (3,5-dimethylphenyl)-[4-[2-(2-ethylbutylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone?

(3,5-dimethylphenyl)-[4-[2-(2-ethylbutylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone has a molecular weight of 531.75 g/mol, XLogP of 6.39, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3,5-dimethylphenyl)-[4-[2-(2-ethylbutylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 158049886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).