tert-butyl N-[(2S)-1-[5-[2-(3-fluoro-4-methoxyanilino)-4-(3-fluoropropylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylcarbamate

C28H38F2N6O4 — CID 90052732

About tert-butyl N-[(2S)-1-[5-[2-(3-fluoro-4-methoxyanilino)-4-(3-fluoropropylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-1-[5-[2-(3-fluoro-4-methoxyanilino)-4-(3-fluoropropylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 90052732) has the molecular formula C28H38F2N6O4 and a molecular weight of 560.65 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[5-[2-(3-fluoro-4-methoxyanilino)-4-(3-fluoropropylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[5-[2-(3-fluoro-4-methoxyanilino)-4-(3-fluoropropylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylcarbamate
• PubChem CID: 90052732
• Molecular Formula: C28H38F2N6O4
• Molecular Weight: 560.65 g/mol
• Exact Mass: 560.29
• IUPAC Name: tert-butyl N-[(2S)-1-[5-[2-(3-fluoro-4-methoxyanilino)-4-(3-fluoropropylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylcarbamate
• SMILES: COc1ccc(Nc2ncc(C#CCCCNC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)c(NCCCF)n2)cc1F
• InChI: InChI=1S/C28H38F2N6O4/c1-19(36(5)27(38)40-28(2,3)4)25(37)32-15-9-7-8-11-20-18-33-26(35-24(20)31-16-10-14-29)34-21-12-13-23(39-6)22(30)17-21/h12-13,17-19H,7,9-10,14-16H2,1-6H3,(H,32,37)(H2,31,33,34,35)/t19-/m0/s1
• InChIKey: JIAIUNGOEUOVNQ-IBGZPJMESA-N
• XLogP: 4.64
• TPSA: 117.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.65
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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-[2-(3-fluoro-4-methoxyanilino)-4-(3-fluoropropylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[5-[2-(3-fluoro-4-methoxyanilino)-4-(3-fluoropropylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 90052732) is tert-butyl N-[(2S)-1-[5-[2-(3-fluoro-4-methoxyanilino)-4-(3-fluoropropylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[5-[2-(3-fluoro-4-methoxyanilino)-4-(3-fluoropropylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[5-[2-(3-fluoro-4-methoxyanilino)-4-(3-fluoropropylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylcarbamate is COc1ccc(Nc2ncc(C#CCCCNC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)c(NCCCF)n2)cc1F.

What is the InChIKey of tert-butyl N-[(2S)-1-[5-[2-(3-fluoro-4-methoxyanilino)-4-(3-fluoropropylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylcarbamate?

The InChIKey is JIAIUNGOEUOVNQ-IBGZPJMESA-N. The full InChI is InChI=1S/C28H38F2N6O4/c1-19(36(5)27(38)40-28(2,3)4)25(37)32-15-9-7-8-11-20-18-33-26(35-24(20)31-16-10-14-29)34-21-12-13-23(39-6)22(30)17-21/h12-13,17-19H,7,9-10,14-16H2,1-6H3,(H,32,37)(H2,31,33,34,35)/t19-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[5-[2-(3-fluoro-4-methoxyanilino)-4-(3-fluoropropylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylcarbamate?

tert-butyl N-[(2S)-1-[5-[2-(3-fluoro-4-methoxyanilino)-4-(3-fluoropropylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 560.65 g/mol, XLogP of 4.64, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[5-[2-(3-fluoro-4-methoxyanilino)-4-(3-fluoropropylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 90052732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).