tert-butyl N-methyl-N-[(2S)-1-[5-[2-[(6-methyl-3-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]carbamate

C27H39N7O3 — CID 90052764

About tert-butyl N-methyl-N-[(2S)-1-[5-[2-[(6-methyl-3-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]carbamate

tert-butyl N-methyl-N-[(2S)-1-[5-[2-[(6-methyl-3-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 90052764) has the molecular formula C27H39N7O3 and a molecular weight of 509.66 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[(2S)-1-[5-[2-[(6-methyl-3-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-methyl-N-[(2S)-1-[5-[2-[(6-methyl-3-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 90052764
• Molecular Formula: C27H39N7O3
• Molecular Weight: 509.66 g/mol
• Exact Mass: 509.31
• IUPAC Name: tert-butyl N-methyl-N-[(2S)-1-[5-[2-[(6-methyl-3-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]carbamate
• SMILES: CCCNc1nc(Nc2ccc(C)nc2)ncc1C#CCCCNC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C27H39N7O3/c1-8-15-28-23-21(17-31-25(33-23)32-22-14-13-19(2)30-18-22)12-10-9-11-16-29-24(35)20(3)34(7)26(36)37-27(4,5)6/h13-14,17-18,20H,8-9,11,15-16H2,1-7H3,(H,29,35)(H2,28,31,32,33)/t20-/m0/s1
• InChIKey: CHMBYZONTZAKKY-FQEVSTJZSA-N
• XLogP: 4.25
• TPSA: 121.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.66
LogP ≤ 5	4.25
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-methyl-N-[(2S)-1-[5-[2-[(6-methyl-3-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-methyl-N-[(2S)-1-[5-[2-[(6-methyl-3-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]carbamate (CID 90052764) is tert-butyl N-methyl-N-[(2S)-1-[5-[2-[(6-methyl-3-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-methyl-N-[(2S)-1-[5-[2-[(6-methyl-3-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-methyl-N-[(2S)-1-[5-[2-[(6-methyl-3-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]carbamate is CCCNc1nc(Nc2ccc(C)nc2)ncc1C#CCCCNC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-methyl-N-[(2S)-1-[5-[2-[(6-methyl-3-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]carbamate?

The InChIKey is CHMBYZONTZAKKY-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H39N7O3/c1-8-15-28-23-21(17-31-25(33-23)32-22-14-13-19(2)30-18-22)12-10-9-11-16-29-24(35)20(3)34(7)26(36)37-27(4,5)6/h13-14,17-18,20H,8-9,11,15-16H2,1-7H3,(H,29,35)(H2,28,31,32,33)/t20-/m0/s1.

What are the key properties of tert-butyl N-methyl-N-[(2S)-1-[5-[2-[(6-methyl-3-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]carbamate?

tert-butyl N-methyl-N-[(2S)-1-[5-[2-[(6-methyl-3-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 509.66 g/mol, XLogP of 4.25, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-methyl-N-[(2S)-1-[5-[2-[(6-methyl-3-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 90052764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).