(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol

C29H30FN9O2 — CID 163256162

About (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol

(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol (PubChem CID 163256162) has the molecular formula C29H30FN9O2 and a molecular weight of 555.62 g/mol. Its IUPAC name is (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol.

Molecular Properties

• Compound Name: (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
• PubChem CID: 163256162
• Molecular Formula: C29H30FN9O2
• Molecular Weight: 555.62 g/mol
• Exact Mass: 555.25
• IUPAC Name: (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
• SMILES: C[C@](O)(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnc4[nH]c(-c5cnn([C@@H]6CCOC6)c5)cc34)CC2)nc1
• InChI: InChI=1S/C29H30FN9O2/c1-29(40,20-2-4-22(30)5-3-20)21-14-31-28(32-15-21)38-9-7-37(8-10-38)27-24-12-25(36-26(24)33-18-34-27)19-13-35-39(16-19)23-6-11-41-17-23/h2-5,12-16,18,23,40H,6-11,17H2,1H3,(H,33,34,36)/t23-,29+/m1/s1
• InChIKey: QQBBEWWUEGJZCK-BTYSJIOQSA-N
• XLogP: 3.29
• TPSA: 121.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.62
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol (CID 163256162) is (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol.

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

The canonical SMILES for (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol is C[C@](O)(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnc4[nH]c(-c5cnn([C@@H]6CCOC6)c5)cc34)CC2)nc1.

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

The InChIKey is QQBBEWWUEGJZCK-BTYSJIOQSA-N. The full InChI is InChI=1S/C29H30FN9O2/c1-29(40,20-2-4-22(30)5-3-20)21-14-31-28(32-15-21)38-9-7-37(8-10-38)27-24-12-25(36-26(24)33-18-34-27)19-13-35-39(16-19)23-6-11-41-17-23/h2-5,12-16,18,23,40H,6-11,17H2,1H3,(H,33,34,36)/t23-,29+/m1/s1.

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

(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol has a molecular weight of 555.62 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol is sourced from PubChem (CID 163256162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).