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

C25H33ClF2N8O3 — CID 175862891

IUPACN-[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
SMILESCC(C)(N)C(=O)N1CCN(C(=O)Nc2ccn(-c3cc(F)c(CN4CC5C(N)C5C4)c(F)c3)c(=O)n2)CC1.Cl
InChIInChI=1S/C25H32F2N8O3.ClH/c1-25(2,29)22(36)33-5-7-34(8-6-33)23(37)30-20-3-4-35(24(38)31-20)14-9-18(26)17(19(27)10-14)13-32-11-15-16(12-32)21(15)28;/h3-4,9-10,15-16,21H,5-8,11-13,28-29H2,1-2H3,(H,30,31,37,38);1H
InChIKeyVXQXWSBXWZNZLX-UHFFFAOYSA-N
MW567.04 g/mol
LogP0.73
Rot. Bonds5

About 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

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 (PubChem CID 175862891) has the molecular formula C25H33ClF2N8O3 and a molecular weight of 567.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID175862891
Molecular FormulaC25H33ClF2N8O3
Molecular Weight567.04 g/mol
Exact Mass566.23
IUPAC NameN-[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
SMILESCC(C)(N)C(=O)N1CCN(C(=O)Nc2ccn(-c3cc(F)c(CN4CC5C(N)C5C4)c(F)c3)c(=O)n2)CC1.Cl
InChIInChI=1S/C25H32F2N8O3.ClH/c1-25(2,29)22(36)33-5-7-34(8-6-33)23(37)30-20-3-4-35(24(38)31-20)14-9-18(26)17(19(27)10-14)13-32-11-15-16(12-32)21(15)28;/h3-4,9-10,15-16,21H,5-8,11-13,28-29H2,1-2H3,(H,30,31,37,38);1H
InChIKeyVXQXWSBXWZNZLX-UHFFFAOYSA-N
XLogP0.73
TPSA142.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.04
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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-[[(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
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-[[(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-[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-[[(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-[2-(4-aminoazepan-1-yl)ethyl]-3-fluorophenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride
CID 154651507
N-[1-[4-[(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)methyl]cyclohexen-1-yl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
CID 168971146
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-[3-[2-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-[(2S)-2-amino-3-hydroxy-2-methylpropanoyl]piperazine-1-carboxamide
CID 154650875
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(N)C(=O)N1CCN(C(=O)Nc2ccn(-c3cc(F)c(CN4CC5C(N)C5C4)c(F)c3)c(=O)n2)CC1.Cl.
What is the InChIKey of 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?
The InChIKey is VXQXWSBXWZNZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F2N8O3.ClH/c1-25(2,29)22(36)33-5-7-34(8-6-33)23(37)30-20-3-4-35(24(38)31-20)14-9-18(26)17(19(27)10-14)13-32-11-15-16(12-32)21(15)28;/h3-4,9-10,15-16,21H,5-8,11-13,28-29H2,1-2H3,(H,30,31,37,38);1H.
What are the key properties of 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?
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 has a molecular weight of 567.04 g/mol, XLogP of 0.73, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175862891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).