1-[(3R)-3-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]pent-2-yn-1-ol

C27H35ClN8O — CID 151179692

About 1-[(3R)-3-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]pent-2-yn-1-ol

1-[(3R)-3-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]pent-2-yn-1-ol (PubChem CID 151179692) has the molecular formula C27H35ClN8O and a molecular weight of 523.09 g/mol. Its IUPAC name is 1-[(3R)-3-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]pent-2-yn-1-ol.

Molecular Properties

• Compound Name: 1-[(3R)-3-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]pent-2-yn-1-ol
• PubChem CID: 151179692
• Molecular Formula: C27H35ClN8O
• Molecular Weight: 523.09 g/mol
• Exact Mass: 522.26
• IUPAC Name: 1-[(3R)-3-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]pent-2-yn-1-ol
• SMILES: CCC#CC(O)N1CCC[C@@H](Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3[nH]cc(Cl)c23)C1
• InChI: InChI=1S/C27H35ClN8O/c1-3-4-7-23(37)36-12-5-6-20(18-36)30-26-24-22(28)17-29-25(24)32-27(33-26)31-19-8-10-21(11-9-19)35-15-13-34(2)14-16-35/h8-11,17,20,23,37H,3,5-6,12-16,18H2,1-2H3,(H3,29,30,31,32,33)/t20-,23?/m1/s1
• InChIKey: NEAMDMVEMJJVHV-PPUHSXQSSA-N
• XLogP: 3.71
• TPSA: 95.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.09
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]pent-2-yn-1-ol?

The IUPAC name of 1-[(3R)-3-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]pent-2-yn-1-ol (CID 151179692) is 1-[(3R)-3-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]pent-2-yn-1-ol.

What is the SMILES notation for 1-[(3R)-3-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]pent-2-yn-1-ol?

The canonical SMILES for 1-[(3R)-3-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]pent-2-yn-1-ol is CCC#CC(O)N1CCC[C@@H](Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3[nH]cc(Cl)c23)C1.

What is the InChIKey of 1-[(3R)-3-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]pent-2-yn-1-ol?

The InChIKey is NEAMDMVEMJJVHV-PPUHSXQSSA-N. The full InChI is InChI=1S/C27H35ClN8O/c1-3-4-7-23(37)36-12-5-6-20(18-36)30-26-24-22(28)17-29-25(24)32-27(33-26)31-19-8-10-21(11-9-19)35-15-13-34(2)14-16-35/h8-11,17,20,23,37H,3,5-6,12-16,18H2,1-2H3,(H3,29,30,31,32,33)/t20-,23?/m1/s1.

What are the key properties of 1-[(3R)-3-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]pent-2-yn-1-ol?

1-[(3R)-3-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]pent-2-yn-1-ol has a molecular weight of 523.09 g/mol, XLogP of 3.71, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]pent-2-yn-1-ol is sourced from PubChem (CID 151179692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).