2-methylpropyl 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

C26H35N9O3 — CID 58613293

About 2-methylpropyl 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

2-methylpropyl 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 58613293) has the molecular formula C26H35N9O3 and a molecular weight of 521.63 g/mol. Its IUPAC name is 2-methylpropyl 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: 2-methylpropyl 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: 58613293
• Molecular Formula: C26H35N9O3
• Molecular Weight: 521.63 g/mol
• Exact Mass: 521.29
• IUPAC Name: 2-methylpropyl 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)OCC(C)C)cc4)nc3N)ccn2)C[C@@H]1C
• InChI: InChI=1S/C26H35N9O3/c1-16(2)15-38-26(37)30-21-8-6-20(7-9-21)29-25-31-24(27)35(32-25)22-10-11-28-23(12-22)33-13-17(3)34(19(5)36)18(4)14-33/h6-12,16-18H,13-15H2,1-5H3,(H,30,37)(H3,27,29,31,32)/t17-,18+
• InChIKey: MISUZSMZSGVXAV-HDICACEKSA-N
• XLogP: 3.64
• TPSA: 143.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.63
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 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 2-methylpropyl 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 58613293) is 2-methylpropyl 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 2-methylpropyl 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 2-methylpropyl 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)OCC(C)C)cc4)nc3N)ccn2)C[C@@H]1C.

What is the InChIKey of 2-methylpropyl 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 MISUZSMZSGVXAV-HDICACEKSA-N. The full InChI is InChI=1S/C26H35N9O3/c1-16(2)15-38-26(37)30-21-8-6-20(7-9-21)29-25-31-24(27)35(32-25)22-10-11-28-23(12-22)33-13-17(3)34(19(5)36)18(4)14-33/h6-12,16-18H,13-15H2,1-5H3,(H,30,37)(H3,27,29,31,32)/t17-,18+.

What are the key properties of 2-methylpropyl 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?

2-methylpropyl 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 521.63 g/mol, XLogP of 3.64, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 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 58613293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).