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

C28H34ClF3N4O3 — CID 162679546

IUPACN-[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
SMILESC[C@H]1C[C@@H](N2C(=O)C[C@@](C)(c3cccc(NC(=O)C45CC6(F)CC(F)(CC(F)(C6)C4)C5)c3Cl)N=C2N)CCO1
InChIInChI=1S/C28H34ClF3N4O3/c1-16-8-17(6-7-39-16)36-20(37)9-24(2,35-23(36)33)18-4-3-5-19(21(18)29)34-22(38)25-10-26(30)13-27(31,11-25)15-28(32,12-25)14-26/h3-5,16-17H,6-15H2,1-2H3,(H2,33,35)(H,34,38)/t16-,17-,24-,25?,26?,27?,28?/m0/s1
InChIKeyZLWNVCRHCYIPOK-VOMOGABFSA-N
MW567.05 g/mol
LogP5.10
Rot. Bonds4

About 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

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 (PubChem CID 162679546) has the molecular formula C28H34ClF3N4O3 and a molecular weight of 567.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID162679546
Molecular FormulaC28H34ClF3N4O3
Molecular Weight567.05 g/mol
Exact Mass566.23
IUPAC NameN-[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
SMILESC[C@H]1C[C@@H](N2C(=O)C[C@@](C)(c3cccc(NC(=O)C45CC6(F)CC(F)(CC(F)(C6)C4)C5)c3Cl)N=C2N)CCO1
InChIInChI=1S/C28H34ClF3N4O3/c1-16-8-17(6-7-39-16)36-20(37)9-24(2,35-23(36)33)18-4-3-5-19(21(18)29)34-22(38)25-10-26(30)13-27(31,11-25)15-28(32,12-25)14-26/h3-5,16-17H,6-15H2,1-2H3,(H2,33,35)(H,34,38)/t16-,17-,24-,25?,26?,27?,28?/m0/s1
InChIKeyZLWNVCRHCYIPOK-VOMOGABFSA-N
XLogP5.10
TPSA97.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.05
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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-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]-4,4-difluoro-1-methylcyclohexane-1-carboxamide
CID 166935410
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
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
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]-4-(dimethylamino)butanamide
CID 166935424
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
tert-butyl N-[(4S)-4-(3-amino-2-chlorophenyl)-4-methyl-1-[(2S,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-2-yl]carbamate
CID 175736555
benzyl N-[2-chloro-3-[(4S)-4-methyl-1-[(2S,4R)-2-methyloxan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-5H-pyrimidin-4-yl]phenyl]carbamate
CID 175736563
(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-[[6-(2-fluoro-2-methylpropoxy)-3-pyridinyl]amino]-2-methylphenyl]-6-methyl-3-[(2R,4R)-2-methyloxan-4-yl]-5H-pyrimidin-4-one
CID 156666046

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1C[C@@H](N2C(=O)C[C@@](C)(c3cccc(NC(=O)C45CC6(F)CC(F)(CC(F)(C6)C4)C5)c3Cl)N=C2N)CCO1.
What is the InChIKey of 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?
The InChIKey is ZLWNVCRHCYIPOK-VOMOGABFSA-N. The full InChI is InChI=1S/C28H34ClF3N4O3/c1-16-8-17(6-7-39-16)36-20(37)9-24(2,35-23(36)33)18-4-3-5-19(21(18)29)34-22(38)25-10-26(30)13-27(31,11-25)15-28(32,12-25)14-26/h3-5,16-17H,6-15H2,1-2H3,(H2,33,35)(H,34,38)/t16-,17-,24-,25?,26?,27?,28?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 567.05 g/mol, XLogP of 5.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162679546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).