1-[(2S,5R)-5-[[2-[(1-cyclopentylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one

C23H30N8O — CID 142615148

About 1-[(2S,5R)-5-[[2-[(1-cyclopentylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one

1-[(2S,5R)-5-[[2-[(1-cyclopentylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one (PubChem CID 142615148) has the molecular formula C23H30N8O and a molecular weight of 434.55 g/mol. Its IUPAC name is 1-[(2S,5R)-5-[[2-[(1-cyclopentylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2S,5R)-5-[[2-[(1-cyclopentylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one
• PubChem CID: 142615148
• Molecular Formula: C23H30N8O
• Molecular Weight: 434.55 g/mol
• Exact Mass: 434.25
• IUPAC Name: 1-[(2S,5R)-5-[[2-[(1-cyclopentylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C[C@H](Nc2nc(Nc3cnn(C4CCCC4)c3)nc3[nH]ccc23)CC[C@@H]1C
• InChI: InChI=1S/C23H30N8O/c1-3-20(32)30-13-16(9-8-15(30)2)26-22-19-10-11-24-21(19)28-23(29-22)27-17-12-25-31(14-17)18-6-4-5-7-18/h3,10-12,14-16,18H,1,4-9,13H2,2H3,(H3,24,26,27,28,29)/t15-,16+/m0/s1
• InChIKey: VLQNRAKWVRQNKN-JKSUJKDBSA-N
• XLogP: 3.99
• TPSA: 103.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.55
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5R)-5-[[2-[(1-cyclopentylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2S,5R)-5-[[2-[(1-cyclopentylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one (CID 142615148) is 1-[(2S,5R)-5-[[2-[(1-cyclopentylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(2S,5R)-5-[[2-[(1-cyclopentylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2S,5R)-5-[[2-[(1-cyclopentylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H](Nc2nc(Nc3cnn(C4CCCC4)c3)nc3[nH]ccc23)CC[C@@H]1C.

What is the InChIKey of 1-[(2S,5R)-5-[[2-[(1-cyclopentylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one?

The InChIKey is VLQNRAKWVRQNKN-JKSUJKDBSA-N. The full InChI is InChI=1S/C23H30N8O/c1-3-20(32)30-13-16(9-8-15(30)2)26-22-19-10-11-24-21(19)28-23(29-22)27-17-12-25-31(14-17)18-6-4-5-7-18/h3,10-12,14-16,18H,1,4-9,13H2,2H3,(H3,24,26,27,28,29)/t15-,16+/m0/s1.

What are the key properties of 1-[(2S,5R)-5-[[2-[(1-cyclopentylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one?

1-[(2S,5R)-5-[[2-[(1-cyclopentylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one has a molecular weight of 434.55 g/mol, XLogP of 3.99, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,5R)-5-[[2-[(1-cyclopentylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 142615148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).