2-[(4R)-4-[[4-[cyclopropyl-[(4-pyrazol-1-ylphenyl)methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide

C27H32N8O3 — CID 156872141

About 2-[(4R)-4-[[4-[cyclopropyl-[(4-pyrazol-1-ylphenyl)methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide

2-[(4R)-4-[[4-[cyclopropyl-[(4-pyrazol-1-ylphenyl)methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide (PubChem CID 156872141) has the molecular formula C27H32N8O3 and a molecular weight of 516.61 g/mol. Its IUPAC name is 2-[(4R)-4-[[4-[cyclopropyl-[(4-pyrazol-1-ylphenyl)methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(4R)-4-[[4-[cyclopropyl-[(4-pyrazol-1-ylphenyl)methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide
• PubChem CID: 156872141
• Molecular Formula: C27H32N8O3
• Molecular Weight: 516.61 g/mol
• Exact Mass: 516.26
• IUPAC Name: 2-[(4R)-4-[[4-[cyclopropyl-[(4-pyrazol-1-ylphenyl)methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide
• SMILES: NC(=O)CN1CC[C@@](O)(Cn2ccc3c(N(Cc4ccc(-n5cccn5)cc4)C4CC4)ncnc32)C(O)C1
• InChI: InChI=1S/C27H32N8O3/c28-24(37)16-32-13-9-27(38,23(36)15-32)17-33-12-8-22-25(33)29-18-30-26(22)34(20-6-7-20)14-19-2-4-21(5-3-19)35-11-1-10-31-35/h1-5,8,10-12,18,20,23,36,38H,6-7,9,13-17H2,(H2,28,37)/t23?,27-/m1/s1
• InChIKey: ACLHYCMRHWLMNY-IQHZPMLTSA-N
• XLogP: 1.07
• TPSA: 138.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.61
LogP ≤ 5	1.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-4-[[4-[cyclopropyl-[(4-pyrazol-1-ylphenyl)methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide?

The IUPAC name of 2-[(4R)-4-[[4-[cyclopropyl-[(4-pyrazol-1-ylphenyl)methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide (CID 156872141) is 2-[(4R)-4-[[4-[cyclopropyl-[(4-pyrazol-1-ylphenyl)methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide.

What is the SMILES notation for 2-[(4R)-4-[[4-[cyclopropyl-[(4-pyrazol-1-ylphenyl)methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide?

The canonical SMILES for 2-[(4R)-4-[[4-[cyclopropyl-[(4-pyrazol-1-ylphenyl)methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide is NC(=O)CN1CC[C@@](O)(Cn2ccc3c(N(Cc4ccc(-n5cccn5)cc4)C4CC4)ncnc32)C(O)C1.

What is the InChIKey of 2-[(4R)-4-[[4-[cyclopropyl-[(4-pyrazol-1-ylphenyl)methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide?

The InChIKey is ACLHYCMRHWLMNY-IQHZPMLTSA-N. The full InChI is InChI=1S/C27H32N8O3/c28-24(37)16-32-13-9-27(38,23(36)15-32)17-33-12-8-22-25(33)29-18-30-26(22)34(20-6-7-20)14-19-2-4-21(5-3-19)35-11-1-10-31-35/h1-5,8,10-12,18,20,23,36,38H,6-7,9,13-17H2,(H2,28,37)/t23?,27-/m1/s1.

What are the key properties of 2-[(4R)-4-[[4-[cyclopropyl-[(4-pyrazol-1-ylphenyl)methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide?

2-[(4R)-4-[[4-[cyclopropyl-[(4-pyrazol-1-ylphenyl)methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide has a molecular weight of 516.61 g/mol, XLogP of 1.07, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R)-4-[[4-[cyclopropyl-[(4-pyrazol-1-ylphenyl)methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide is sourced from PubChem (CID 156872141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).