tert-butyl N-[(2S)-1-[5-[4-[cyclopropyl(propyl)amino]-2-[(2-fluoro-4-pyridinyl)amino]pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylcarbamate

C29H40FN7O3 — CID 90053455

About tert-butyl N-[(2S)-1-[5-[4-[cyclopropyl(propyl)amino]-2-[(2-fluoro-4-pyridinyl)amino]pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-1-[5-[4-[cyclopropyl(propyl)amino]-2-[(2-fluoro-4-pyridinyl)amino]pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 90053455) has the molecular formula C29H40FN7O3 and a molecular weight of 553.68 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[5-[4-[cyclopropyl(propyl)amino]-2-[(2-fluoro-4-pyridinyl)amino]pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[5-[4-[cyclopropyl(propyl)amino]-2-[(2-fluoro-4-pyridinyl)amino]pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylcarbamate
• PubChem CID: 90053455
• Molecular Formula: C29H40FN7O3
• Molecular Weight: 553.68 g/mol
• Exact Mass: 553.32
• IUPAC Name: tert-butyl N-[(2S)-1-[5-[4-[cyclopropyl(propyl)amino]-2-[(2-fluoro-4-pyridinyl)amino]pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylcarbamate
• SMILES: CCCN(c1nc(Nc2ccnc(F)c2)ncc1C#CCCCNC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C1CC1
• InChI: InChI=1S/C29H40FN7O3/c1-7-17-37(23-12-13-23)25-21(19-33-27(35-25)34-22-14-16-31-24(30)18-22)11-9-8-10-15-32-26(38)20(2)36(6)28(39)40-29(3,4)5/h14,16,18-20,23H,7-8,10,12-13,15,17H2,1-6H3,(H,32,38)(H,31,33,34,35)/t20-/m0/s1
• InChIKey: HSONSLXPPOYASD-FQEVSTJZSA-N
• XLogP: 4.64
• TPSA: 112.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.68
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[5-[4-[cyclopropyl(propyl)amino]-2-[(2-fluoro-4-pyridinyl)amino]pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[5-[4-[cyclopropyl(propyl)amino]-2-[(2-fluoro-4-pyridinyl)amino]pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 90053455) is tert-butyl N-[(2S)-1-[5-[4-[cyclopropyl(propyl)amino]-2-[(2-fluoro-4-pyridinyl)amino]pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[5-[4-[cyclopropyl(propyl)amino]-2-[(2-fluoro-4-pyridinyl)amino]pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[5-[4-[cyclopropyl(propyl)amino]-2-[(2-fluoro-4-pyridinyl)amino]pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylcarbamate is CCCN(c1nc(Nc2ccnc(F)c2)ncc1C#CCCCNC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C1CC1.

What is the InChIKey of tert-butyl N-[(2S)-1-[5-[4-[cyclopropyl(propyl)amino]-2-[(2-fluoro-4-pyridinyl)amino]pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylcarbamate?

The InChIKey is HSONSLXPPOYASD-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H40FN7O3/c1-7-17-37(23-12-13-23)25-21(19-33-27(35-25)34-22-14-16-31-24(30)18-22)11-9-8-10-15-32-26(38)20(2)36(6)28(39)40-29(3,4)5/h14,16,18-20,23H,7-8,10,12-13,15,17H2,1-6H3,(H,32,38)(H,31,33,34,35)/t20-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[5-[4-[cyclopropyl(propyl)amino]-2-[(2-fluoro-4-pyridinyl)amino]pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylcarbamate?

tert-butyl N-[(2S)-1-[5-[4-[cyclopropyl(propyl)amino]-2-[(2-fluoro-4-pyridinyl)amino]pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 553.68 g/mol, XLogP of 4.64, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[5-[4-[cyclopropyl(propyl)amino]-2-[(2-fluoro-4-pyridinyl)amino]pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 90053455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).