2-[4-[4-[4-[5-[(1S)-1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]-2-methylpropan-1-ol

C29H32FN9O2 — CID 163256151

About 2-[4-[4-[4-[5-[(1S)-1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]-2-methylpropan-1-ol

2-[4-[4-[4-[5-[(1S)-1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]-2-methylpropan-1-ol (PubChem CID 163256151) has the molecular formula C29H32FN9O2 and a molecular weight of 557.63 g/mol. Its IUPAC name is 2-[4-[4-[4-[5-[(1S)-1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]-2-methylpropan-1-ol.

Molecular Properties

• Compound Name: 2-[4-[4-[4-[5-[(1S)-1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]-2-methylpropan-1-ol
• PubChem CID: 163256151
• Molecular Formula: C29H32FN9O2
• Molecular Weight: 557.63 g/mol
• Exact Mass: 557.27
• IUPAC Name: 2-[4-[4-[4-[5-[(1S)-1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]-2-methylpropan-1-ol
• SMILES: CC(C)(CO)n1cc(-c2cc3c(N4CCN(c5ncc([C@@](C)(O)c6ccc(F)cc6)cn5)CC4)ncnc3[nH]2)cn1
• InChI: InChI=1S/C29H32FN9O2/c1-28(2,17-40)39-16-19(13-35-39)24-12-23-25(36-24)33-18-34-26(23)37-8-10-38(11-9-37)27-31-14-21(15-32-27)29(3,41)20-4-6-22(30)7-5-20/h4-7,12-16,18,40-41H,8-11,17H2,1-3H3,(H,33,34,36)/t29-/m0/s1
• InChIKey: AHUGSHZEAKYMIE-LJAQVGFWSA-N
• XLogP: 3.06
• TPSA: 132.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.63
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-[5-[(1S)-1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]-2-methylpropan-1-ol?

The IUPAC name of 2-[4-[4-[4-[5-[(1S)-1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]-2-methylpropan-1-ol (CID 163256151) is 2-[4-[4-[4-[5-[(1S)-1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]-2-methylpropan-1-ol.

What is the SMILES notation for 2-[4-[4-[4-[5-[(1S)-1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]-2-methylpropan-1-ol?

The canonical SMILES for 2-[4-[4-[4-[5-[(1S)-1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]-2-methylpropan-1-ol is CC(C)(CO)n1cc(-c2cc3c(N4CCN(c5ncc([C@@](C)(O)c6ccc(F)cc6)cn5)CC4)ncnc3[nH]2)cn1.

What is the InChIKey of 2-[4-[4-[4-[5-[(1S)-1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]-2-methylpropan-1-ol?

The InChIKey is AHUGSHZEAKYMIE-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H32FN9O2/c1-28(2,17-40)39-16-19(13-35-39)24-12-23-25(36-24)33-18-34-26(23)37-8-10-38(11-9-37)27-31-14-21(15-32-27)29(3,41)20-4-6-22(30)7-5-20/h4-7,12-16,18,40-41H,8-11,17H2,1-3H3,(H,33,34,36)/t29-/m0/s1.

What are the key properties of 2-[4-[4-[4-[5-[(1S)-1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]-2-methylpropan-1-ol?

2-[4-[4-[4-[5-[(1S)-1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]-2-methylpropan-1-ol has a molecular weight of 557.63 g/mol, XLogP of 3.06, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[4-[5-[(1S)-1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]-2-methylpropan-1-ol is sourced from PubChem (CID 163256151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).