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

C26H27N7O3S — CID 166985597

IUPAC4-(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
SMILESCSc1ncc2c(n1)N(C)C(=O)N(c1cc(NC(=O)c3ccc(C4=NC(C)(C)CO4)cc3)cnc1C)C2
InChIInChI=1S/C26H27N7O3S/c1-15-20(33-13-18-11-28-24(37-5)30-21(18)32(4)25(33)35)10-19(12-27-15)29-22(34)16-6-8-17(9-7-16)23-31-26(2,3)14-36-23/h6-12H,13-14H2,1-5H3,(H,29,34)
InChIKeyKMMGKWNBKQWZIY-UHFFFAOYSA-N
MW517.62 g/mol
LogP4.29
Rot. Bonds5

About 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

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 (PubChem CID 166985597) has the molecular formula C26H27N7O3S and a molecular weight of 517.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID166985597
Molecular FormulaC26H27N7O3S
Molecular Weight517.62 g/mol
Exact Mass517.19
IUPAC Name4-(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
SMILESCSc1ncc2c(n1)N(C)C(=O)N(c1cc(NC(=O)c3ccc(C4=NC(C)(C)CO4)cc3)cnc1C)C2
InChIInChI=1S/C26H27N7O3S/c1-15-20(33-13-18-11-28-24(37-5)30-21(18)32(4)25(33)35)10-19(12-27-15)29-22(34)16-6-8-17(9-7-16)23-31-26(2,3)14-36-23/h6-12H,13-14H2,1-5H3,(H,29,34)
InChIKeyKMMGKWNBKQWZIY-UHFFFAOYSA-N
XLogP4.29
TPSA112.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.62
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 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-[6-methoxy-5-(1-methyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 162761614
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
3-(fluoromethyl)-N-[4-methyl-3-[1-methyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-4-(4-methylpiperazin-1-yl)benzamide
CID 70927719
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-[4-methyl-3-[1-methyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide
CID 11284323
N-[3-[7-(3-aminoanilino)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 11444179
(E)-N-[3-(7-amino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-4-chlorophenyl]-3-phenylprop-2-enamide
CID 11662030
N-(1,3-benzodioxol-5-yl)-4-methyl-2-methylsulfanylpyrimidine-5-carboxamide
CID 20913568
4-(2-methylimidazol-1-yl)-N-[4-methyl-3-[1-methyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 59711849
[2-tert-butyl-3-(3-methyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl)phenyl]carbamic acid
CID 174788526

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CSc1ncc2c(n1)N(C)C(=O)N(c1cc(NC(=O)c3ccc(C4=NC(C)(C)CO4)cc3)cnc1C)C2.
What is the InChIKey of 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?
The InChIKey is KMMGKWNBKQWZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O3S/c1-15-20(33-13-18-11-28-24(37-5)30-21(18)32(4)25(33)35)10-19(12-27-15)29-22(34)16-6-8-17(9-7-16)23-31-26(2,3)14-36-23/h6-12H,13-14H2,1-5H3,(H,29,34).
What are the key properties of 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?
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 has a molecular weight of 517.62 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166985597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).