N-[1-[4-[2-[6-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]butyl]-3-(trifluoromethyl)phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride

C30H42ClF3N8O3 — CID 175862813

IUPACN-[1-[4-[2-[6-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]butyl]-3-(trifluoromethyl)phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride
SMILESCCC(Cc1ccc(-n2ccc(NC(=O)N3CCN(C(=O)C(C)(C)N)CC3)nc2=O)cc1C(F)(F)F)N1CC2C(CN)C2C1.Cl
InChIInChI=1S/C30H41F3N8O3.ClH/c1-4-19(40-16-22-21(15-34)23(22)17-40)13-18-5-6-20(14-24(18)30(31,32)33)41-8-7-25(37-28(41)44)36-27(43)39-11-9-38(10-12-39)26(42)29(2,3)35;/h5-8,14,19,21-23H,4,9-13,15-17,34-35H2,1-3H3,(H,36,37,43,44);1H
InChIKeyZKCZBPDXEPCRFT-UHFFFAOYSA-N
MW655.17 g/mol
LogP2.54
Rot. Bonds8

About N-[1-[4-[2-[6-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]butyl]-3-(trifluoromethyl)phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride

N-[1-[4-[2-[6-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]butyl]-3-(trifluoromethyl)phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride (PubChem CID 175862813) has the molecular formula C30H42ClF3N8O3 and a molecular weight of 655.17 g/mol. Its IUPAC name is N-[1-[4-[2-[6-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]butyl]-3-(trifluoromethyl)phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[1-[4-[2-[6-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]butyl]-3-(trifluoromethyl)phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride
PubChem CID175862813
Molecular FormulaC30H42ClF3N8O3
Molecular Weight655.17 g/mol
Exact Mass654.30
IUPAC NameN-[1-[4-[2-[6-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]butyl]-3-(trifluoromethyl)phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride
SMILESCCC(Cc1ccc(-n2ccc(NC(=O)N3CCN(C(=O)C(C)(C)N)CC3)nc2=O)cc1C(F)(F)F)N1CC2C(CN)C2C1.Cl
InChIInChI=1S/C30H41F3N8O3.ClH/c1-4-19(40-16-22-21(15-34)23(22)17-40)13-18-5-6-20(14-24(18)30(31,32)33)41-8-7-25(37-28(41)44)36-27(43)39-11-9-38(10-12-39)26(42)29(2,3)35;/h5-8,14,19,21-23H,4,9-13,15-17,34-35H2,1-3H3,(H,36,37,43,44);1H
InChIKeyZKCZBPDXEPCRFT-UHFFFAOYSA-N
XLogP2.54
TPSA142.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.17
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[1-[4-[2-[6-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]butyl]-3-(trifluoromethyl)phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride with MolForge

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Related Compounds

N-[1-[4-[2-[(1R,5S)-6-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]propyl]-3-fluorophenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
CID 155006448
N-[1-[4-[2-[6-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-4-methylpentyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
CID 175862960
N-[1-[4-[(2R)-2-[(1S,5R)-6-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]propyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
CID 167383568
[3-[4-[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]-2-(trifluoromethyl)phenyl]butan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methylcarbamic acid
CID 154998630
[2-methyl-1-oxo-1-[4-[[2-oxo-1-[4-(2-oxobutyl)-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]carbamoyl]piperazin-1-yl]propan-2-yl] carbamate
CID 175201226
4-(2-amino-3-hydroxy-2-methylpropanoyl)-N-[1-[4-[[(1S,5R)-6-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 155006452
tert-butyl N-[[(1R,5S)-3-[1-[4-[4-[[4-(2-amino-2-methylpropanoyl)piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]propan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate
CID 167383280
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-[[(4-aminocyclohexyl)amino]methyl]-3-(trifluoromethoxy)phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride
CID 154651866
N-[1-[4-[(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 154650492
N-[1-[4-[2-[(1S,5R)-6-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]propyl]phenyl]-2-oxopyrimidin-4-yl]-4-[2-(methylamino)acetyl]piperazine-1-carboxamide
CID 154650828
N-[1-[4-[[(5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-(trifluoromethyl)phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 154650397

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[2-[6-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]butyl]-3-(trifluoromethyl)phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride?
The IUPAC name of N-[1-[4-[2-[6-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]butyl]-3-(trifluoromethyl)phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride (CID 175862813) is N-[1-[4-[2-[6-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]butyl]-3-(trifluoromethyl)phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride.
What is the SMILES notation for N-[1-[4-[2-[6-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]butyl]-3-(trifluoromethyl)phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride?
The canonical SMILES for N-[1-[4-[2-[6-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]butyl]-3-(trifluoromethyl)phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride is CCC(Cc1ccc(-n2ccc(NC(=O)N3CCN(C(=O)C(C)(C)N)CC3)nc2=O)cc1C(F)(F)F)N1CC2C(CN)C2C1.Cl.
What is the InChIKey of N-[1-[4-[2-[6-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]butyl]-3-(trifluoromethyl)phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride?
The InChIKey is ZKCZBPDXEPCRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41F3N8O3.ClH/c1-4-19(40-16-22-21(15-34)23(22)17-40)13-18-5-6-20(14-24(18)30(31,32)33)41-8-7-25(37-28(41)44)36-27(43)39-11-9-38(10-12-39)26(42)29(2,3)35;/h5-8,14,19,21-23H,4,9-13,15-17,34-35H2,1-3H3,(H,36,37,43,44);1H.
What are the key properties of N-[1-[4-[2-[6-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]butyl]-3-(trifluoromethyl)phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride?
N-[1-[4-[2-[6-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]butyl]-3-(trifluoromethyl)phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride has a molecular weight of 655.17 g/mol, XLogP of 2.54, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[2-[6-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]butyl]-3-(trifluoromethyl)phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride is sourced from PubChem (CID 175862813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).