propan-2-yl N-[4-[[1-[2-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate

C25H33N9O3 — CID 25242496

About propan-2-yl N-[4-[[1-[2-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate

propan-2-yl N-[4-[[1-[2-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate (PubChem CID 25242496) has the molecular formula C25H33N9O3 and a molecular weight of 507.60 g/mol. Its IUPAC name is propan-2-yl N-[4-[[1-[2-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate.

Molecular Properties

• Compound Name: propan-2-yl N-[4-[[1-[2-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate
• PubChem CID: 25242496
• Molecular Formula: C25H33N9O3
• Molecular Weight: 507.60 g/mol
• Exact Mass: 507.27
• IUPAC Name: propan-2-yl N-[4-[[1-[2-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate
• SMILES: CC(=O)N1[C@H](C)CN(c2cc(-n3nc(Nc4ccc(NC(=O)OC(C)C)cc4)nc3N)ccn2)C[C@@H]1C
• InChI: InChI=1S/C25H33N9O3/c1-15(2)37-25(36)29-20-8-6-19(7-9-20)28-24-30-23(26)34(31-24)21-10-11-27-22(12-21)32-13-16(3)33(18(5)35)17(4)14-32/h6-12,15-17H,13-14H2,1-5H3,(H,29,36)(H3,26,28,30,31)/t16-,17+
• InChIKey: COHPJXVOIVRVGY-CALCHBBNSA-N
• XLogP: 3.39
• TPSA: 143.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.60
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[4-[[1-[2-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate?

The IUPAC name of propan-2-yl N-[4-[[1-[2-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate (CID 25242496) is propan-2-yl N-[4-[[1-[2-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate.

What is the SMILES notation for propan-2-yl N-[4-[[1-[2-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate?

The canonical SMILES for propan-2-yl N-[4-[[1-[2-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate is CC(=O)N1[C@H](C)CN(c2cc(-n3nc(Nc4ccc(NC(=O)OC(C)C)cc4)nc3N)ccn2)C[C@@H]1C.

What is the InChIKey of propan-2-yl N-[4-[[1-[2-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate?

The InChIKey is COHPJXVOIVRVGY-CALCHBBNSA-N. The full InChI is InChI=1S/C25H33N9O3/c1-15(2)37-25(36)29-20-8-6-19(7-9-20)28-24-30-23(26)34(31-24)21-10-11-27-22(12-21)32-13-16(3)33(18(5)35)17(4)14-32/h6-12,15-17H,13-14H2,1-5H3,(H,29,36)(H3,26,28,30,31)/t16-,17+.

What are the key properties of propan-2-yl N-[4-[[1-[2-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate?

propan-2-yl N-[4-[[1-[2-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate has a molecular weight of 507.60 g/mol, XLogP of 3.39, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl N-[4-[[1-[2-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate is sourced from PubChem (CID 25242496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).