[4-[7-(4-hydroxycyclohexyl)-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(3-methoxyphenyl)methanone

C30H41N5O3 — CID 146402916

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

[4-[7-(4-hydroxycyclohexyl)-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(3-methoxyphenyl)methanone (PubChem CID 146402916) has the molecular formula C30H41N5O3 and a molecular weight of 519.69 g/mol. Its IUPAC name is [4-[7-(4-hydroxycyclohexyl)-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(3-methoxyphenyl)methanone.

Molecular Properties

• Compound Name: [4-[7-(4-hydroxycyclohexyl)-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(3-methoxyphenyl)methanone
• PubChem CID: 146402916
• Molecular Formula: C30H41N5O3
• Molecular Weight: 519.69 g/mol
• Exact Mass: 519.32
• IUPAC Name: [4-[7-(4-hydroxycyclohexyl)-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(3-methoxyphenyl)methanone
• SMILES: CCCC(C)Nc1ncc2c(C3CCN(C(=O)c4cccc(OC)c4)CC3)cn(C3CCC(O)CC3)c2n1
• InChI: InChI=1S/C30H41N5O3/c1-4-6-20(2)32-30-31-18-26-27(19-35(28(26)33-30)23-9-11-24(36)12-10-23)21-13-15-34(16-14-21)29(37)22-7-5-8-25(17-22)38-3/h5,7-8,17-21,23-24,36H,4,6,9-16H2,1-3H3,(H,31,32,33)
• InChIKey: VSRAKQXTIOSKKI-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 92.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.69
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [4-[7-(4-hydroxycyclohexyl)-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(3-methoxyphenyl)methanone (CID 146402916) is [4-[7-(4-hydroxycyclohexyl)-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(3-methoxyphenyl)methanone.

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

The canonical SMILES for [4-[7-(4-hydroxycyclohexyl)-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(3-methoxyphenyl)methanone is CCCC(C)Nc1ncc2c(C3CCN(C(=O)c4cccc(OC)c4)CC3)cn(C3CCC(O)CC3)c2n1.

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

The InChIKey is VSRAKQXTIOSKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N5O3/c1-4-6-20(2)32-30-31-18-26-27(19-35(28(26)33-30)23-9-11-24(36)12-10-23)21-13-15-34(16-14-21)29(37)22-7-5-8-25(17-22)38-3/h5,7-8,17-21,23-24,36H,4,6,9-16H2,1-3H3,(H,31,32,33).

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

[4-[7-(4-hydroxycyclohexyl)-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(3-methoxyphenyl)methanone has a molecular weight of 519.69 g/mol, XLogP of 5.54, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[7-(4-hydroxycyclohexyl)-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(3-methoxyphenyl)methanone is sourced from PubChem (CID 146402916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).