4-[2-[[(2R)-1-methoxypropan-2-yl]amino]-5-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;hydrochloride

C27H39ClN6O2 — CID 166023780

About 4-[2-[[(2R)-1-methoxypropan-2-yl]amino]-5-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;hydrochloride

4-[2-[[(2R)-1-methoxypropan-2-yl]amino]-5-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;hydrochloride (PubChem CID 166023780) has the molecular formula C27H39ClN6O2 and a molecular weight of 515.10 g/mol. Its IUPAC name is 4-[2-[[(2R)-1-methoxypropan-2-yl]amino]-5-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;hydrochloride.

Molecular Properties

• Compound Name: 4-[2-[[(2R)-1-methoxypropan-2-yl]amino]-5-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;hydrochloride
• PubChem CID: 166023780
• Molecular Formula: C27H39ClN6O2
• Molecular Weight: 515.10 g/mol
• Exact Mass: 514.28
• IUPAC Name: 4-[2-[[(2R)-1-methoxypropan-2-yl]amino]-5-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;hydrochloride
• SMILES: COC[C@@H](C)Nc1ncc2c(-c3ccc(CN4CCNCC4)cc3)cn(C3CCC(O)CC3)c2n1.Cl
• InChI: InChI=1S/C27H38N6O2.ClH/c1-19(18-35-2)30-27-29-15-24-25(17-33(26(24)31-27)22-7-9-23(34)10-8-22)21-5-3-20(4-6-21)16-32-13-11-28-12-14-32;/h3-6,15,17,19,22-23,28,34H,7-14,16,18H2,1-2H3,(H,29,30,31);1H/t19-,22?,23?;/m1./s1
• InChIKey: QKSWWYOHSXVYOV-MMYKOUSPSA-N
• XLogP: 3.85
• TPSA: 87.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.10
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2R)-1-methoxypropan-2-yl]amino]-5-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;hydrochloride?

The IUPAC name of 4-[2-[[(2R)-1-methoxypropan-2-yl]amino]-5-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;hydrochloride (CID 166023780) is 4-[2-[[(2R)-1-methoxypropan-2-yl]amino]-5-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;hydrochloride.

What is the SMILES notation for 4-[2-[[(2R)-1-methoxypropan-2-yl]amino]-5-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;hydrochloride?

The canonical SMILES for 4-[2-[[(2R)-1-methoxypropan-2-yl]amino]-5-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;hydrochloride is COC[C@@H](C)Nc1ncc2c(-c3ccc(CN4CCNCC4)cc3)cn(C3CCC(O)CC3)c2n1.Cl.

What is the InChIKey of 4-[2-[[(2R)-1-methoxypropan-2-yl]amino]-5-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;hydrochloride?

The InChIKey is QKSWWYOHSXVYOV-MMYKOUSPSA-N. The full InChI is InChI=1S/C27H38N6O2.ClH/c1-19(18-35-2)30-27-29-15-24-25(17-33(26(24)31-27)22-7-9-23(34)10-8-22)21-5-3-20(4-6-21)16-32-13-11-28-12-14-32;/h3-6,15,17,19,22-23,28,34H,7-14,16,18H2,1-2H3,(H,29,30,31);1H/t19-,22?,23?;/m1./s1.

What are the key properties of 4-[2-[[(2R)-1-methoxypropan-2-yl]amino]-5-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;hydrochloride?

4-[2-[[(2R)-1-methoxypropan-2-yl]amino]-5-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;hydrochloride has a molecular weight of 515.10 g/mol, XLogP of 3.85, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[(2R)-1-methoxypropan-2-yl]amino]-5-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;hydrochloride is sourced from PubChem (CID 166023780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).