tert-butyl N-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate

C25H34N10O3 — CID 58613306

About tert-butyl N-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate

tert-butyl N-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate (PubChem CID 58613306) has the molecular formula C25H34N10O3 and a molecular weight of 522.61 g/mol. Its IUPAC name is tert-butyl N-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate
• PubChem CID: 58613306
• Molecular Formula: C25H34N10O3
• Molecular Weight: 522.61 g/mol
• Exact Mass: 522.28
• IUPAC Name: tert-butyl N-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-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)C)cc4)nc3N)ncn2)C[C@@H]1C
• InChI: InChI=1S/C25H34N10O3/c1-15-12-33(13-16(2)34(15)17(3)36)20-11-21(28-14-27-20)35-22(26)31-23(32-35)29-18-7-9-19(10-8-18)30-24(37)38-25(4,5)6/h7-11,14-16H,12-13H2,1-6H3,(H,30,37)(H3,26,29,31,32)/t15-,16+
• InChIKey: PZYVYOFJEQERLM-IYBDPMFKSA-N
• XLogP: 3.18
• TPSA: 156.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.61
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate?

The IUPAC name of tert-butyl N-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate (CID 58613306) is tert-butyl N-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-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)C)cc4)nc3N)ncn2)C[C@@H]1C.

What is the InChIKey of tert-butyl N-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate?

The InChIKey is PZYVYOFJEQERLM-IYBDPMFKSA-N. The full InChI is InChI=1S/C25H34N10O3/c1-15-12-33(13-16(2)34(15)17(3)36)20-11-21(28-14-27-20)35-22(26)31-23(32-35)29-18-7-9-19(10-8-18)30-24(37)38-25(4,5)6/h7-11,14-16H,12-13H2,1-6H3,(H,30,37)(H3,26,29,31,32)/t15-,16+.

What are the key properties of tert-butyl N-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate?

tert-butyl N-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate has a molecular weight of 522.61 g/mol, XLogP of 3.18, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate is sourced from PubChem (CID 58613306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).