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

C27H37N9O3 — CID 58613272

IUPAC2,2-dimethylpropyl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate
SMILESCC(=O)N1[C@H](C)CN(c2cc(-n3nc(Nc4ccc(NC(=O)OCC(C)(C)C)cc4)nc3N)ccn2)C[C@@H]1C
InChIInChI=1S/C27H37N9O3/c1-17-14-34(15-18(2)35(17)19(3)37)23-13-22(11-12-29-23)36-24(28)32-25(33-36)30-20-7-9-21(10-8-20)31-26(38)39-16-27(4,5)6/h7-13,17-18H,14-16H2,1-6H3,(H,31,38)(H3,28,30,32,33)/t17-,18+
InChIKeyALLZJXSGBUWESB-HDICACEKSA-N
MW535.65 g/mol
LogP4.03
Rot. Bonds6

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

2,2-dimethylpropyl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate (PubChem CID 58613272) has the molecular formula C27H37N9O3 and a molecular weight of 535.65 g/mol. Its IUPAC name is 2,2-dimethylpropyl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate.

Molecular Properties

Compound Name2,2-dimethylpropyl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate
PubChem CID58613272
Molecular FormulaC27H37N9O3
Molecular Weight535.65 g/mol
Exact Mass535.30
IUPAC Name2,2-dimethylpropyl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate
SMILESCC(=O)N1[C@H](C)CN(c2cc(-n3nc(Nc4ccc(NC(=O)OCC(C)(C)C)cc4)nc3N)ccn2)C[C@@H]1C
InChIInChI=1S/C27H37N9O3/c1-17-14-34(15-18(2)35(17)19(3)37)23-13-22(11-12-29-23)36-24(28)32-25(33-36)30-20-7-9-21(10-8-20)31-26(38)39-16-27(4,5)6/h7-13,17-18H,14-16H2,1-6H3,(H,31,38)(H3,28,30,32,33)/t17-,18+
InChIKeyALLZJXSGBUWESB-HDICACEKSA-N
XLogP4.03
TPSA143.53 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.65
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate?
The IUPAC name of 2,2-dimethylpropyl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate (CID 58613272) is 2,2-dimethylpropyl N-[4-[[1-[2-[(3S,5R)-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 2,2-dimethylpropyl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate?
The canonical SMILES for 2,2-dimethylpropyl N-[4-[[1-[2-[(3S,5R)-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)C)cc4)nc3N)ccn2)C[C@@H]1C.
What is the InChIKey of 2,2-dimethylpropyl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate?
The InChIKey is ALLZJXSGBUWESB-HDICACEKSA-N. The full InChI is InChI=1S/C27H37N9O3/c1-17-14-34(15-18(2)35(17)19(3)37)23-13-22(11-12-29-23)36-24(28)32-25(33-36)30-20-7-9-21(10-8-20)31-26(38)39-16-27(4,5)6/h7-13,17-18H,14-16H2,1-6H3,(H,31,38)(H3,28,30,32,33)/t17-,18+.
What are the key properties of 2,2-dimethylpropyl N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate?
2,2-dimethylpropyl N-[4-[[1-[2-[(3S,5R)-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 535.65 g/mol, XLogP of 4.03, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl N-[4-[[1-[2-[(3S,5R)-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 58613272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).