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

C30H44N6O2S — CID 167242732

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

4-[2-[[(2R)-1-methoxypropan-2-yl]amino]-5-[4-[[4-(1-methylsulfanylethyl)piperazin-1-yl]methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (PubChem CID 167242732) has the molecular formula C30H44N6O2S and a molecular weight of 552.79 g/mol. Its IUPAC name is 4-[2-[[(2R)-1-methoxypropan-2-yl]amino]-5-[4-[[4-(1-methylsulfanylethyl)piperazin-1-yl]methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[2-[[(2R)-1-methoxypropan-2-yl]amino]-5-[4-[[4-(1-methylsulfanylethyl)piperazin-1-yl]methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
• PubChem CID: 167242732
• Molecular Formula: C30H44N6O2S
• Molecular Weight: 552.79 g/mol
• Exact Mass: 552.32
• IUPAC Name: 4-[2-[[(2R)-1-methoxypropan-2-yl]amino]-5-[4-[[4-(1-methylsulfanylethyl)piperazin-1-yl]methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
• SMILES: COC[C@@H](C)Nc1ncc2c(-c3ccc(CN4CCN(C(C)SC)CC4)cc3)cn(C3CCC(O)CC3)c2n1
• InChI: InChI=1S/C30H44N6O2S/c1-21(20-38-3)32-30-31-17-27-28(19-36(29(27)33-30)25-9-11-26(37)12-10-25)24-7-5-23(6-8-24)18-34-13-15-35(16-14-34)22(2)39-4/h5-8,17,19,21-22,25-26,37H,9-16,18,20H2,1-4H3,(H,31,32,33)/t21-,22?,25?,26?/m1/s1
• InChIKey: KFKAWNTWSFIGTG-SXAADFHGSA-N
• XLogP: 4.85
• TPSA: 78.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.79
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-[2-[[(2R)-1-methoxypropan-2-yl]amino]-5-[4-[[4-(1-methylsulfanylethyl)piperazin-1-yl]methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (CID 167242732) is 4-[2-[[(2R)-1-methoxypropan-2-yl]amino]-5-[4-[[4-(1-methylsulfanylethyl)piperazin-1-yl]methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.

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

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

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

The InChIKey is KFKAWNTWSFIGTG-SXAADFHGSA-N. The full InChI is InChI=1S/C30H44N6O2S/c1-21(20-38-3)32-30-31-17-27-28(19-36(29(27)33-30)25-9-11-26(37)12-10-25)24-7-5-23(6-8-24)18-34-13-15-35(16-14-34)22(2)39-4/h5-8,17,19,21-22,25-26,37H,9-16,18,20H2,1-4H3,(H,31,32,33)/t21-,22?,25?,26?/m1/s1.

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

4-[2-[[(2R)-1-methoxypropan-2-yl]amino]-5-[4-[[4-(1-methylsulfanylethyl)piperazin-1-yl]methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol has a molecular weight of 552.79 g/mol, XLogP of 4.85, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[(2R)-1-methoxypropan-2-yl]amino]-5-[4-[[4-(1-methylsulfanylethyl)piperazin-1-yl]methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 167242732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).