N-[3-[(4S)-2-amino-1-cyclohexyl-4-methyl-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide

C23H28ClFN4O2 — CID 166935411

IUPACN-[3-[(4S)-2-amino-1-cyclohexyl-4-methyl-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide
SMILESC[C@@]1(c2cccc(NC(=O)C34CC(F)(C3)C4)c2Cl)CC(=O)N(C2CCCCC2)C(N)=N1
InChIInChI=1S/C23H28ClFN4O2/c1-21(10-17(30)29(20(26)28-21)14-6-3-2-4-7-14)15-8-5-9-16(18(15)24)27-19(31)22-11-23(25,12-22)13-22/h5,8-9,14H,2-4,6-7,10-13H2,1H3,(H2,26,28)(H,27,31)/t21-,22?,23?/m0/s1
InChIKeyQNFHEMXSUNNNAU-UVKLAMSESA-N
MW446.95 g/mol
LogP4.27
Rot. Bonds4

About N-[3-[(4S)-2-amino-1-cyclohexyl-4-methyl-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide

N-[3-[(4S)-2-amino-1-cyclohexyl-4-methyl-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide (PubChem CID 166935411) has the molecular formula C23H28ClFN4O2 and a molecular weight of 446.95 g/mol. Its IUPAC name is N-[3-[(4S)-2-amino-1-cyclohexyl-4-methyl-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide.

Molecular Properties

Compound NameN-[3-[(4S)-2-amino-1-cyclohexyl-4-methyl-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide
PubChem CID166935411
Molecular FormulaC23H28ClFN4O2
Molecular Weight446.95 g/mol
Exact Mass446.19
IUPAC NameN-[3-[(4S)-2-amino-1-cyclohexyl-4-methyl-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide
SMILESC[C@@]1(c2cccc(NC(=O)C34CC(F)(C3)C4)c2Cl)CC(=O)N(C2CCCCC2)C(N)=N1
InChIInChI=1S/C23H28ClFN4O2/c1-21(10-17(30)29(20(26)28-21)14-6-3-2-4-7-14)15-8-5-9-16(18(15)24)27-19(31)22-11-23(25,12-22)13-22/h5,8-9,14H,2-4,6-7,10-13H2,1H3,(H2,26,28)(H,27,31)/t21-,22?,23?/m0/s1
InChIKeyQNFHEMXSUNNNAU-UVKLAMSESA-N
XLogP4.27
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.95
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[3-[(4S)-2-amino-1-cyclohexyl-4-methyl-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide with MolForge

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Related Compounds

N-[3-[(4S)-2-amino-4-methyl-1-[(2S,4S)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-3,5,7-trifluoroadamantane-1-carboxamide
CID 162679546
N-[3-[(4S)-2-amino-4-methyl-6-oxo-1-[(2R,4S)-2-(trifluoromethyl)oxan-4-yl]-5H-pyrimidin-4-yl]-2-chlorophenyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide
CID 166935468
N-[3-[(4S)-2-amino-4-methyl-1-[(2R,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]bicyclo[1.1.1]pentane-1-carboxamide
CID 166935585
N-[3-[(4S)-2-amino-1-[(4R)-3,4-dihydro-2H-chromen-4-yl]-4-methyl-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-3-chlorobicyclo[1.1.1]pentane-1-carboxamide
CID 166935479
N-[3-[(4S)-2-amino-4-methyl-1-[(2R,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-4,4-difluoro-1-methylcyclohexane-1-carboxamide
CID 166935410
N-[3-[(4S)-2-amino-4-methyl-1-[(2R,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-3-chloro-2-fluorobenzamide;hydrochloride
CID 175770736
N-[3-[(4S)-2-amino-4-methyl-1-[(2R,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-2,3-dihydro-1H-indene-2-carboxamide
CID 166935413
(6S)-2-amino-6-(3-anilino-2-chlorophenyl)-6-methyl-3-[(3S)-oxolan-3-yl]-5H-pyrimidin-4-one
CID 139574306
(6S)-2-amino-6-[3-[(2-tert-butylpyrimidin-5-yl)amino]-2-chlorophenyl]-3-(4,4-dimethylcyclohexyl)-6-methyl-5H-pyrimidin-4-one
CID 156666024
N-[3-[(4S)-2-amino-4-methyl-1-[(2R,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-4-(dimethylamino)butanamide
CID 166935424
(6S)-2-amino-6-[2-chloro-3-[(4-fluorophenyl)methyl]phenyl]-6-methyl-3-[(3S)-oxan-3-yl]-5H-pyrimidin-4-one
CID 167534498
(6S)-2-amino-6-[2-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-methyl-3-(oxan-4-yl)-5H-pyrimidin-4-one
CID 167537919

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4S)-2-amino-1-cyclohexyl-4-methyl-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide?
The IUPAC name of N-[3-[(4S)-2-amino-1-cyclohexyl-4-methyl-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide (CID 166935411) is N-[3-[(4S)-2-amino-1-cyclohexyl-4-methyl-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide.
What is the SMILES notation for N-[3-[(4S)-2-amino-1-cyclohexyl-4-methyl-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide?
The canonical SMILES for N-[3-[(4S)-2-amino-1-cyclohexyl-4-methyl-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide is C[C@@]1(c2cccc(NC(=O)C34CC(F)(C3)C4)c2Cl)CC(=O)N(C2CCCCC2)C(N)=N1.
What is the InChIKey of N-[3-[(4S)-2-amino-1-cyclohexyl-4-methyl-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide?
The InChIKey is QNFHEMXSUNNNAU-UVKLAMSESA-N. The full InChI is InChI=1S/C23H28ClFN4O2/c1-21(10-17(30)29(20(26)28-21)14-6-3-2-4-7-14)15-8-5-9-16(18(15)24)27-19(31)22-11-23(25,12-22)13-22/h5,8-9,14H,2-4,6-7,10-13H2,1H3,(H2,26,28)(H,27,31)/t21-,22?,23?/m0/s1.
What are the key properties of N-[3-[(4S)-2-amino-1-cyclohexyl-4-methyl-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide?
N-[3-[(4S)-2-amino-1-cyclohexyl-4-methyl-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide has a molecular weight of 446.95 g/mol, XLogP of 4.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4S)-2-amino-1-cyclohexyl-4-methyl-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide is sourced from PubChem (CID 166935411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).