N-[1-[4-[[(5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide

C25H34N8O3 — CID 155006500

IUPACN-[1-[4-[[(5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
SMILESCC(C)(N)C(=O)N1CCN(C(=O)Nc2ccn(-c3ccc(CN4CC5C(N)[C@@H]5C4)cc3)c(=O)n2)CC1
InChIInChI=1S/C25H34N8O3/c1-25(2,27)22(34)31-9-11-32(12-10-31)23(35)28-20-7-8-33(24(36)29-20)17-5-3-16(4-6-17)13-30-14-18-19(15-30)21(18)26/h3-8,18-19,21H,9-15,26-27H2,1-2H3,(H,28,29,35,36)/t18-,19?,21?/m1/s1
InChIKeyHXEQNSVUIZGZDA-LWEYNCJUSA-N
MW494.60 g/mol
LogP0.03
Rot. Bonds5

About N-[1-[4-[[(5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide

N-[1-[4-[[(5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide (PubChem CID 155006500) has the molecular formula C25H34N8O3 and a molecular weight of 494.60 g/mol. Its IUPAC name is N-[1-[4-[[(5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[1-[4-[[(5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
PubChem CID155006500
Molecular FormulaC25H34N8O3
Molecular Weight494.60 g/mol
Exact Mass494.28
IUPAC NameN-[1-[4-[[(5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
SMILESCC(C)(N)C(=O)N1CCN(C(=O)Nc2ccn(-c3ccc(CN4CC5C(N)[C@@H]5C4)cc3)c(=O)n2)CC1
InChIInChI=1S/C25H34N8O3/c1-25(2,27)22(34)31-9-11-32(12-10-31)23(35)28-20-7-8-33(24(36)29-20)17-5-3-16(4-6-17)13-30-14-18-19(15-30)21(18)26/h3-8,18-19,21H,9-15,26-27H2,1-2H3,(H,28,29,35,36)/t18-,19?,21?/m1/s1
InChIKeyHXEQNSVUIZGZDA-LWEYNCJUSA-N
XLogP0.03
TPSA142.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[1-[4-[[(5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide with MolForge

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Related Compounds

N-[1-[4-[[(1R,6R,7S)-7-amino-3-azabicyclo[4.1.0]heptan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride
CID 162516543
N-[1-[4-[2-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
CID 154650335
N-[1-[4-[3-[(5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]propyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
CID 154650752
N-[1-[4-[[(1R,5S)-6-(1-aminoethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
CID 154650713
N-[1-[4-[[(3R,4S)-4-amino-3-hydroxypiperidin-1-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
CID 154652016
N-[1-[4-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
CID 154650820
N-[1-[4-[[(5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3,5-difluorophenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
CID 155006539
N-[1-[4-[(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-3,5-difluorophenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride
CID 175862891
N-[1-[4-[[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
CID 154650329
N-[1-[4-[[(3R,4R)-4-amino-3-methylpiperidin-1-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
CID 154652413
N-[1-[4-[[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride
CID 154998656
tert-butyl N-[(2R)-1-[4-[[1-[4-[[(1R,5R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-3-fluoro-2-methyl-1-oxopropan-2-yl]carbamate
CID 167383526

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[(5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide?
The IUPAC name of N-[1-[4-[[(5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide (CID 155006500) is N-[1-[4-[[(5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide.
What is the SMILES notation for N-[1-[4-[[(5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide?
The canonical SMILES for N-[1-[4-[[(5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide is CC(C)(N)C(=O)N1CCN(C(=O)Nc2ccn(-c3ccc(CN4CC5C(N)[C@@H]5C4)cc3)c(=O)n2)CC1.
What is the InChIKey of N-[1-[4-[[(5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide?
The InChIKey is HXEQNSVUIZGZDA-LWEYNCJUSA-N. The full InChI is InChI=1S/C25H34N8O3/c1-25(2,27)22(34)31-9-11-32(12-10-31)23(35)28-20-7-8-33(24(36)29-20)17-5-3-16(4-6-17)13-30-14-18-19(15-30)21(18)26/h3-8,18-19,21H,9-15,26-27H2,1-2H3,(H,28,29,35,36)/t18-,19?,21?/m1/s1.
What are the key properties of N-[1-[4-[[(5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide?
N-[1-[4-[[(5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide has a molecular weight of 494.60 g/mol, XLogP of 0.03, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[[(5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide is sourced from PubChem (CID 155006500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).