4-[2-[[(2R)-1-hydroxyhexan-2-yl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol

C30H44N6O2 — CID 144944001

About 4-[2-[[(2R)-1-hydroxyhexan-2-yl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol

4-[2-[[(2R)-1-hydroxyhexan-2-yl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (PubChem CID 144944001) has the molecular formula C30H44N6O2 and a molecular weight of 520.72 g/mol. Its IUPAC name is 4-[2-[[(2R)-1-hydroxyhexan-2-yl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[2-[[(2R)-1-hydroxyhexan-2-yl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
• PubChem CID: 144944001
• Molecular Formula: C30H44N6O2
• Molecular Weight: 520.72 g/mol
• Exact Mass: 520.35
• IUPAC Name: 4-[2-[[(2R)-1-hydroxyhexan-2-yl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
• SMILES: CCCC[C@H](CO)Nc1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn(C3CCC(O)CC3)c2n1
• InChI: InChI=1S/C30H44N6O2/c1-3-4-5-24(21-37)32-30-31-18-27-28(20-36(29(27)33-30)25-10-12-26(38)13-11-25)23-8-6-22(7-9-23)19-35-16-14-34(2)15-17-35/h6-9,18,20,24-26,37-38H,3-5,10-17,19,21H2,1-2H3,(H,31,32,33)/t24-,25?,26?/m1/s1
• InChIKey: PMOZUYSPUZBANY-JDSVYEKJSA-N
• XLogP: 4.28
• TPSA: 89.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.72
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2R)-1-hydroxyhexan-2-yl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?

The IUPAC name of 4-[2-[[(2R)-1-hydroxyhexan-2-yl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (CID 144944001) is 4-[2-[[(2R)-1-hydroxyhexan-2-yl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.

What is the SMILES notation for 4-[2-[[(2R)-1-hydroxyhexan-2-yl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?

The canonical SMILES for 4-[2-[[(2R)-1-hydroxyhexan-2-yl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is CCCC[C@H](CO)Nc1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn(C3CCC(O)CC3)c2n1.

What is the InChIKey of 4-[2-[[(2R)-1-hydroxyhexan-2-yl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?

The InChIKey is PMOZUYSPUZBANY-JDSVYEKJSA-N. The full InChI is InChI=1S/C30H44N6O2/c1-3-4-5-24(21-37)32-30-31-18-27-28(20-36(29(27)33-30)25-10-12-26(38)13-11-25)23-8-6-22(7-9-23)19-35-16-14-34(2)15-17-35/h6-9,18,20,24-26,37-38H,3-5,10-17,19,21H2,1-2H3,(H,31,32,33)/t24-,25?,26?/m1/s1.

What are the key properties of 4-[2-[[(2R)-1-hydroxyhexan-2-yl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?

4-[2-[[(2R)-1-hydroxyhexan-2-yl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol has a molecular weight of 520.72 g/mol, XLogP of 4.28, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[(2R)-1-hydroxyhexan-2-yl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 144944001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).