4-[2-[[(2S)-1-cyclopropylpropan-2-yl]amino]-5-[4-(propylaminomethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol

C28H39N5O — CID 118443531

About 4-[2-[[(2S)-1-cyclopropylpropan-2-yl]amino]-5-[4-(propylaminomethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol

4-[2-[[(2S)-1-cyclopropylpropan-2-yl]amino]-5-[4-(propylaminomethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (PubChem CID 118443531) has the molecular formula C28H39N5O and a molecular weight of 461.65 g/mol. Its IUPAC name is 4-[2-[[(2S)-1-cyclopropylpropan-2-yl]amino]-5-[4-(propylaminomethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[2-[[(2S)-1-cyclopropylpropan-2-yl]amino]-5-[4-(propylaminomethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
• PubChem CID: 118443531
• Molecular Formula: C28H39N5O
• Molecular Weight: 461.65 g/mol
• Exact Mass: 461.32
• IUPAC Name: 4-[2-[[(2S)-1-cyclopropylpropan-2-yl]amino]-5-[4-(propylaminomethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
• SMILES: CCCNCc1ccc(-c2cn(C3CCC(O)CC3)c3nc(N[C@@H](C)CC4CC4)ncc23)cc1
• InChI: InChI=1S/C28H39N5O/c1-3-14-29-16-21-6-8-22(9-7-21)26-18-33(23-10-12-24(34)13-11-23)27-25(26)17-30-28(32-27)31-19(2)15-20-4-5-20/h6-9,17-20,23-24,29,34H,3-5,10-16H2,1-2H3,(H,30,31,32)/t19-,23?,24?/m0/s1
• InChIKey: YDCVRROFRDJHJV-HLJPNSHOSA-N
• XLogP: 5.67
• TPSA: 75.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.65
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2S)-1-cyclopropylpropan-2-yl]amino]-5-[4-(propylaminomethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?

The IUPAC name of 4-[2-[[(2S)-1-cyclopropylpropan-2-yl]amino]-5-[4-(propylaminomethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (CID 118443531) is 4-[2-[[(2S)-1-cyclopropylpropan-2-yl]amino]-5-[4-(propylaminomethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.

What is the SMILES notation for 4-[2-[[(2S)-1-cyclopropylpropan-2-yl]amino]-5-[4-(propylaminomethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?

The canonical SMILES for 4-[2-[[(2S)-1-cyclopropylpropan-2-yl]amino]-5-[4-(propylaminomethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is CCCNCc1ccc(-c2cn(C3CCC(O)CC3)c3nc(N[C@@H](C)CC4CC4)ncc23)cc1.

What is the InChIKey of 4-[2-[[(2S)-1-cyclopropylpropan-2-yl]amino]-5-[4-(propylaminomethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?

The InChIKey is YDCVRROFRDJHJV-HLJPNSHOSA-N. The full InChI is InChI=1S/C28H39N5O/c1-3-14-29-16-21-6-8-22(9-7-21)26-18-33(23-10-12-24(34)13-11-23)27-25(26)17-30-28(32-27)31-19(2)15-20-4-5-20/h6-9,17-20,23-24,29,34H,3-5,10-16H2,1-2H3,(H,30,31,32)/t19-,23?,24?/m0/s1.

What are the key properties of 4-[2-[[(2S)-1-cyclopropylpropan-2-yl]amino]-5-[4-(propylaminomethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?

4-[2-[[(2S)-1-cyclopropylpropan-2-yl]amino]-5-[4-(propylaminomethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol has a molecular weight of 461.65 g/mol, XLogP of 5.67, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[(2S)-1-cyclopropylpropan-2-yl]amino]-5-[4-(propylaminomethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 118443531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).