2-[(1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[2-[2-(cyclopropylmethylamino)quinolin-7-yl]ethyl]cyclopentyl]oxypropan-2-ol

C29H36N6O2 — CID 163759892

About 2-[(1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[2-[2-(cyclopropylmethylamino)quinolin-7-yl]ethyl]cyclopentyl]oxypropan-2-ol

2-[(1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[2-[2-(cyclopropylmethylamino)quinolin-7-yl]ethyl]cyclopentyl]oxypropan-2-ol (PubChem CID 163759892) has the molecular formula C29H36N6O2 and a molecular weight of 500.65 g/mol. Its IUPAC name is 2-[(1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[2-[2-(cyclopropylmethylamino)quinolin-7-yl]ethyl]cyclopentyl]oxypropan-2-ol.

Molecular Properties

• Compound Name: 2-[(1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[2-[2-(cyclopropylmethylamino)quinolin-7-yl]ethyl]cyclopentyl]oxypropan-2-ol
• PubChem CID: 163759892
• Molecular Formula: C29H36N6O2
• Molecular Weight: 500.65 g/mol
• Exact Mass: 500.29
• IUPAC Name: 2-[(1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[2-[2-(cyclopropylmethylamino)quinolin-7-yl]ethyl]cyclopentyl]oxypropan-2-ol
• SMILES: CC(C)(O)O[C@@H]1C[C@@H](CCc2ccc3ccc(NCC4CC4)nc3c2)C[C@H]1n1ccc2c(N)ncnc21
• InChI: InChI=1S/C29H36N6O2/c1-29(2,36)37-25-15-20(14-24(25)35-12-11-22-27(30)32-17-33-28(22)35)6-3-18-7-8-21-9-10-26(34-23(21)13-18)31-16-19-4-5-19/h7-13,17,19-20,24-25,36H,3-6,14-16H2,1-2H3,(H,31,34)(H2,30,32,33)/t20-,24+,25+/m0/s1
• InChIKey: LXHQBURCSRTYFE-BUUDZMLXSA-N
• XLogP: 5.08
• TPSA: 111.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.65
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[2-[2-(cyclopropylmethylamino)quinolin-7-yl]ethyl]cyclopentyl]oxypropan-2-ol?

The IUPAC name of 2-[(1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[2-[2-(cyclopropylmethylamino)quinolin-7-yl]ethyl]cyclopentyl]oxypropan-2-ol (CID 163759892) is 2-[(1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[2-[2-(cyclopropylmethylamino)quinolin-7-yl]ethyl]cyclopentyl]oxypropan-2-ol.

What is the SMILES notation for 2-[(1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[2-[2-(cyclopropylmethylamino)quinolin-7-yl]ethyl]cyclopentyl]oxypropan-2-ol?

The canonical SMILES for 2-[(1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[2-[2-(cyclopropylmethylamino)quinolin-7-yl]ethyl]cyclopentyl]oxypropan-2-ol is CC(C)(O)O[C@@H]1C[C@@H](CCc2ccc3ccc(NCC4CC4)nc3c2)C[C@H]1n1ccc2c(N)ncnc21.

What is the InChIKey of 2-[(1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[2-[2-(cyclopropylmethylamino)quinolin-7-yl]ethyl]cyclopentyl]oxypropan-2-ol?

The InChIKey is LXHQBURCSRTYFE-BUUDZMLXSA-N. The full InChI is InChI=1S/C29H36N6O2/c1-29(2,36)37-25-15-20(14-24(25)35-12-11-22-27(30)32-17-33-28(22)35)6-3-18-7-8-21-9-10-26(34-23(21)13-18)31-16-19-4-5-19/h7-13,17,19-20,24-25,36H,3-6,14-16H2,1-2H3,(H,31,34)(H2,30,32,33)/t20-,24+,25+/m0/s1.

What are the key properties of 2-[(1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[2-[2-(cyclopropylmethylamino)quinolin-7-yl]ethyl]cyclopentyl]oxypropan-2-ol?

2-[(1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[2-[2-(cyclopropylmethylamino)quinolin-7-yl]ethyl]cyclopentyl]oxypropan-2-ol has a molecular weight of 500.65 g/mol, XLogP of 5.08, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[2-[2-(cyclopropylmethylamino)quinolin-7-yl]ethyl]cyclopentyl]oxypropan-2-ol is sourced from PubChem (CID 163759892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).