N-[6-methoxy-5-(1-methyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide

C22H19F3N6O3S — CID 162761614

IUPACN-[6-methoxy-5-(1-methyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCOc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(SC)nc2N(C)C1=O
InChIInChI=1S/C22H19F3N6O3S/c1-30-17-13(9-27-20(29-17)35-3)11-31(21(30)33)16-8-15(10-26-19(16)34-2)28-18(32)12-5-4-6-14(7-12)22(23,24)25/h4-10H,11H2,1-3H3,(H,28,32)
InChIKeyICJKVTOZWRSITK-UHFFFAOYSA-N
MW504.49 g/mol
LogP4.45
Rot. Bonds5

About N-[6-methoxy-5-(1-methyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide

N-[6-methoxy-5-(1-methyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide (PubChem CID 162761614) has the molecular formula C22H19F3N6O3S and a molecular weight of 504.49 g/mol. Its IUPAC name is N-[6-methoxy-5-(1-methyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[6-methoxy-5-(1-methyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide
PubChem CID162761614
Molecular FormulaC22H19F3N6O3S
Molecular Weight504.49 g/mol
Exact Mass504.12
IUPAC NameN-[6-methoxy-5-(1-methyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCOc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(SC)nc2N(C)C1=O
InChIInChI=1S/C22H19F3N6O3S/c1-30-17-13(9-27-20(29-17)35-3)11-31(21(30)33)16-8-15(10-26-19(16)34-2)28-18(32)12-5-4-6-14(7-12)22(23,24)25/h4-10H,11H2,1-3H3,(H,28,32)
InChIKeyICJKVTOZWRSITK-UHFFFAOYSA-N
XLogP4.45
TPSA100.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.49
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[6-methoxy-5-(1-methyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-tert-butyl-N-[6-methoxy-5-(1-methyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-3-pyridinyl]benzamide
CID 162761597
3-(3,3-dimethyl-1,2-dihydropyrrol-5-yl)-N-[6-methoxy-5-(1-methyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-3-pyridinyl]benzamide
CID 168867057
N-[5-(7-anilino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 162761592
N-[4-methyl-3-[1-methyl-7-(3-methylanilino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 143371931
N-[3-[7-(3-aminoanilino)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 11444179
N-[3-(7-chloro-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 59487081
4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-N-[6-methyl-5-(1-methyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-3-pyridinyl]benzamide
CID 166985597
N-[4-methyl-3-[1-methyl-2-oxo-7-(pyrazin-2-ylamino)-4H-pyrido[4,3-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 59711924
N-[4-methyl-3-[1-methyl-2-oxo-7-[(3-prop-2-enoyltriazinan-1-yl)amino]-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 167512623
N-[4-methyl-3-[1-methyl-7-(3-morpholin-4-ylsulfonylanilino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 59711830
N-[3-[7-[[5-[(dimethylamino)methyl]-1,3-thiazol-2-yl]amino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 59711821
4-methyl-3-(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 71735692

Frequently Asked Questions

What is the IUPAC name of N-[6-methoxy-5-(1-methyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[6-methoxy-5-(1-methyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide (CID 162761614) is N-[6-methoxy-5-(1-methyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[6-methoxy-5-(1-methyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[6-methoxy-5-(1-methyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide is COc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(SC)nc2N(C)C1=O.
What is the InChIKey of N-[6-methoxy-5-(1-methyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The InChIKey is ICJKVTOZWRSITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N6O3S/c1-30-17-13(9-27-20(29-17)35-3)11-31(21(30)33)16-8-15(10-26-19(16)34-2)28-18(32)12-5-4-6-14(7-12)22(23,24)25/h4-10H,11H2,1-3H3,(H,28,32).
What are the key properties of N-[6-methoxy-5-(1-methyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide?
N-[6-methoxy-5-(1-methyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide has a molecular weight of 504.49 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-methoxy-5-(1-methyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 162761614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).