2-methylpropyl N-[4-[[1-[6-(4-acetyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate

C24H32N10O3 — CID 25242555

IUPAC2-methylpropyl N-[4-[[1-[6-(4-acetyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate
SMILESCC(=O)N1CCCN(c2cc(-n3nc(Nc4ccc(NC(=O)OCC(C)C)cc4)nc3N)ncn2)CC1
InChIInChI=1S/C24H32N10O3/c1-16(2)14-37-24(36)29-19-7-5-18(6-8-19)28-23-30-22(25)34(31-23)21-13-20(26-15-27-21)33-10-4-9-32(11-12-33)17(3)35/h5-8,13,15-16H,4,9-12,14H2,1-3H3,(H,29,36)(H3,25,28,30,31)
InChIKeyHOCCGESTPNTFKJ-UHFFFAOYSA-N
MW508.59 g/mol
LogP2.65
Rot. Bonds7

About 2-methylpropyl N-[4-[[1-[6-(4-acetyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate

2-methylpropyl N-[4-[[1-[6-(4-acetyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate (PubChem CID 25242555) has the molecular formula C24H32N10O3 and a molecular weight of 508.59 g/mol. Its IUPAC name is 2-methylpropyl N-[4-[[1-[6-(4-acetyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[4-[[1-[6-(4-acetyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate
PubChem CID25242555
Molecular FormulaC24H32N10O3
Molecular Weight508.59 g/mol
Exact Mass508.27
IUPAC Name2-methylpropyl N-[4-[[1-[6-(4-acetyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate
SMILESCC(=O)N1CCCN(c2cc(-n3nc(Nc4ccc(NC(=O)OCC(C)C)cc4)nc3N)ncn2)CC1
InChIInChI=1S/C24H32N10O3/c1-16(2)14-37-24(36)29-19-7-5-18(6-8-19)28-23-30-22(25)34(31-23)21-13-20(26-15-27-21)33-10-4-9-32(11-12-33)17(3)35/h5-8,13,15-16H,4,9-12,14H2,1-3H3,(H,29,36)(H3,25,28,30,31)
InChIKeyHOCCGESTPNTFKJ-UHFFFAOYSA-N
XLogP2.65
TPSA156.42 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.59
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 2-methylpropyl N-[4-[[1-[6-(4-acetyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate with MolForge

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Related Compounds

propyl N-[4-[[1-[2-(4-acetyl-1,4-diazepan-1-yl)-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate
CID 58613259
2,2-dimethylpropyl N-[4-[[1-[2-(4-acetyl-1,4-diazepan-1-yl)-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate
CID 58613314
butyl N-[4-[[1-[2-(4-acetyl-1,4-diazepan-1-yl)-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate
CID 58613282
1-[4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepan-1-yl]butane-1,3-dione
CID 25242525
ethyl 4-[6-[5-amino-3-[4-(4-ethylsulfonylpiperazin-1-yl)anilino]-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepane-1-carboxylate
CID 25242249
ethyl 4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate
CID 58976640
3-[4-[6-[5-amino-3-(4-piperazin-1-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepan-1-yl]-3-oxopropanenitrile
CID 58613341
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
[(1R,2S,4S)-4-methyl-2-propan-2-ylcyclohexyl] N-[4-[[1-[6-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate
CID 25242501
1-[4-[[1-[6-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-3-propylurea
CID 58613313
[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 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 58613344
1-[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]-3-(2,6-difluorophenyl)urea
CID 25242451

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[4-[[1-[6-(4-acetyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate?
The IUPAC name of 2-methylpropyl N-[4-[[1-[6-(4-acetyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate (CID 25242555) is 2-methylpropyl N-[4-[[1-[6-(4-acetyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[4-[[1-[6-(4-acetyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate?
The canonical SMILES for 2-methylpropyl N-[4-[[1-[6-(4-acetyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate is CC(=O)N1CCCN(c2cc(-n3nc(Nc4ccc(NC(=O)OCC(C)C)cc4)nc3N)ncn2)CC1.
What is the InChIKey of 2-methylpropyl N-[4-[[1-[6-(4-acetyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate?
The InChIKey is HOCCGESTPNTFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N10O3/c1-16(2)14-37-24(36)29-19-7-5-18(6-8-19)28-23-30-22(25)34(31-23)21-13-20(26-15-27-21)33-10-4-9-32(11-12-33)17(3)35/h5-8,13,15-16H,4,9-12,14H2,1-3H3,(H,29,36)(H3,25,28,30,31).
What are the key properties of 2-methylpropyl N-[4-[[1-[6-(4-acetyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate?
2-methylpropyl N-[4-[[1-[6-(4-acetyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate has a molecular weight of 508.59 g/mol, XLogP of 2.65, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[4-[[1-[6-(4-acetyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]carbamate is sourced from PubChem (CID 25242555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).