[4-[2-(benzylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone

C32H38N6O2 — CID 146402908

About [4-[2-(benzylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone

[4-[2-(benzylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone (PubChem CID 146402908) has the molecular formula C32H38N6O2 and a molecular weight of 538.70 g/mol. Its IUPAC name is [4-[2-(benzylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone.

Molecular Properties

• Compound Name: [4-[2-(benzylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone
• PubChem CID: 146402908
• Molecular Formula: C32H38N6O2
• Molecular Weight: 538.70 g/mol
• Exact Mass: 538.31
• IUPAC Name: [4-[2-(benzylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone
• SMILES: Cc1cc(C(=O)N2CCC(c3cn(C4CCC(O)CC4)c4nc(NCc5ccccc5)ncc34)CC2)cc(C)n1
• InChI: InChI=1S/C32H38N6O2/c1-21-16-25(17-22(2)35-21)31(40)37-14-12-24(13-15-37)29-20-38(26-8-10-27(39)11-9-26)30-28(29)19-34-32(36-30)33-18-23-6-4-3-5-7-23/h3-7,16-17,19-20,24,26-27,39H,8-15,18H2,1-2H3,(H,33,34,36)
• InChIKey: RIXYJFUGGXKHPG-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 96.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.70
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-[2-(benzylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone?

The IUPAC name of [4-[2-(benzylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone (CID 146402908) is [4-[2-(benzylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone.

What is the SMILES notation for [4-[2-(benzylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone?

The canonical SMILES for [4-[2-(benzylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone is Cc1cc(C(=O)N2CCC(c3cn(C4CCC(O)CC4)c4nc(NCc5ccccc5)ncc34)CC2)cc(C)n1.

What is the InChIKey of [4-[2-(benzylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone?

The InChIKey is RIXYJFUGGXKHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N6O2/c1-21-16-25(17-22(2)35-21)31(40)37-14-12-24(13-15-37)29-20-38(26-8-10-27(39)11-9-26)30-28(29)19-34-32(36-30)33-18-23-6-4-3-5-7-23/h3-7,16-17,19-20,24,26-27,39H,8-15,18H2,1-2H3,(H,33,34,36).

What are the key properties of [4-[2-(benzylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone?

[4-[2-(benzylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone has a molecular weight of 538.70 g/mol, XLogP of 5.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-(benzylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone is sourced from PubChem (CID 146402908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).