4-[5-[4-[[4-(2-pyrrolidin-3-yloxyethyl)piperazin-1-yl]methyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol

C32H44F3N7O2 — CID 172833573

About 4-[5-[4-[[4-(2-pyrrolidin-3-yloxyethyl)piperazin-1-yl]methyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol

4-[5-[4-[[4-(2-pyrrolidin-3-yloxyethyl)piperazin-1-yl]methyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (PubChem CID 172833573) has the molecular formula C32H44F3N7O2 and a molecular weight of 615.75 g/mol. Its IUPAC name is 4-[5-[4-[[4-(2-pyrrolidin-3-yloxyethyl)piperazin-1-yl]methyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[5-[4-[[4-(2-pyrrolidin-3-yloxyethyl)piperazin-1-yl]methyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
• PubChem CID: 172833573
• Molecular Formula: C32H44F3N7O2
• Molecular Weight: 615.75 g/mol
• Exact Mass: 615.35
• IUPAC Name: 4-[5-[4-[[4-(2-pyrrolidin-3-yloxyethyl)piperazin-1-yl]methyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
• SMILES: OC1CCC(n2cc(-c3ccc(CN4CCN(CCOC5CCNC5)CC4)cc3)c3cnc(NCCC(F)(F)F)nc32)CC1
• InChI: InChI=1S/C32H44F3N7O2/c33-32(34,35)10-12-37-31-38-20-28-29(22-42(30(28)39-31)25-5-7-26(43)8-6-25)24-3-1-23(2-4-24)21-41-15-13-40(14-16-41)17-18-44-27-9-11-36-19-27/h1-4,20,22,25-27,36,43H,5-19,21H2,(H,37,38,39)
• InChIKey: VVOMPXMRWBHUSU-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 90.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.75
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-[5-[4-[[4-(2-pyrrolidin-3-yloxyethyl)piperazin-1-yl]methyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (CID 172833573) is 4-[5-[4-[[4-(2-pyrrolidin-3-yloxyethyl)piperazin-1-yl]methyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.

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

The canonical SMILES for 4-[5-[4-[[4-(2-pyrrolidin-3-yloxyethyl)piperazin-1-yl]methyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is OC1CCC(n2cc(-c3ccc(CN4CCN(CCOC5CCNC5)CC4)cc3)c3cnc(NCCC(F)(F)F)nc32)CC1.

What is the InChIKey of 4-[5-[4-[[4-(2-pyrrolidin-3-yloxyethyl)piperazin-1-yl]methyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?

The InChIKey is VVOMPXMRWBHUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44F3N7O2/c33-32(34,35)10-12-37-31-38-20-28-29(22-42(30(28)39-31)25-5-7-26(43)8-6-25)24-3-1-23(2-4-24)21-41-15-13-40(14-16-41)17-18-44-27-9-11-36-19-27/h1-4,20,22,25-27,36,43H,5-19,21H2,(H,37,38,39).

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

4-[5-[4-[[4-(2-pyrrolidin-3-yloxyethyl)piperazin-1-yl]methyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol has a molecular weight of 615.75 g/mol, XLogP of 4.43, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[4-[[4-(2-pyrrolidin-3-yloxyethyl)piperazin-1-yl]methyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 172833573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).