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

C25H28N6O3S — CID 162761597

IUPAC3-tert-butyl-N-[6-methoxy-5-(1-methyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-3-pyridinyl]benzamide
SMILESCOc1ncc(NC(=O)c2cccc(C(C)(C)C)c2)cc1N1Cc2cnc(SC)nc2N(C)C1=O
InChIInChI=1S/C25H28N6O3S/c1-25(2,3)17-9-7-8-15(10-17)21(32)28-18-11-19(22(34-5)26-13-18)31-14-16-12-27-23(35-6)29-20(16)30(4)24(31)33/h7-13H,14H2,1-6H3,(H,28,32)
InChIKeyUBINDSZENTWDGJ-UHFFFAOYSA-N
MW492.61 g/mol
LogP4.73
Rot. Bonds5

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

3-tert-butyl-N-[6-methoxy-5-(1-methyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-3-pyridinyl]benzamide (PubChem CID 162761597) has the molecular formula C25H28N6O3S and a molecular weight of 492.61 g/mol. Its IUPAC name is 3-tert-butyl-N-[6-methoxy-5-(1-methyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-3-pyridinyl]benzamide.

Molecular Properties

Compound Name3-tert-butyl-N-[6-methoxy-5-(1-methyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-3-pyridinyl]benzamide
PubChem CID162761597
Molecular FormulaC25H28N6O3S
Molecular Weight492.61 g/mol
Exact Mass492.19
IUPAC Name3-tert-butyl-N-[6-methoxy-5-(1-methyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-3-pyridinyl]benzamide
SMILESCOc1ncc(NC(=O)c2cccc(C(C)(C)C)c2)cc1N1Cc2cnc(SC)nc2N(C)C1=O
InChIInChI=1S/C25H28N6O3S/c1-25(2,3)17-9-7-8-15(10-17)21(32)28-18-11-19(22(34-5)26-13-18)31-14-16-12-27-23(35-6)29-20(16)30(4)24(31)33/h7-13H,14H2,1-6H3,(H,28,32)
InChIKeyUBINDSZENTWDGJ-UHFFFAOYSA-N
XLogP4.73
TPSA100.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.61
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-tert-butyl-N-[6-methoxy-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

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
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
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-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
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-[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-[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
3-(fluoromethyl)-N-[4-methyl-3-[1-methyl-7-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]benzamide
CID 70927732

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[6-methoxy-5-(1-methyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-3-pyridinyl]benzamide?
The IUPAC name of 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) is 3-tert-butyl-N-[6-methoxy-5-(1-methyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-3-pyridinyl]benzamide.
What is the SMILES notation for 3-tert-butyl-N-[6-methoxy-5-(1-methyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-3-pyridinyl]benzamide?
The canonical SMILES for 3-tert-butyl-N-[6-methoxy-5-(1-methyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-3-pyridinyl]benzamide is COc1ncc(NC(=O)c2cccc(C(C)(C)C)c2)cc1N1Cc2cnc(SC)nc2N(C)C1=O.
What is the InChIKey of 3-tert-butyl-N-[6-methoxy-5-(1-methyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-3-pyridinyl]benzamide?
The InChIKey is UBINDSZENTWDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O3S/c1-25(2,3)17-9-7-8-15(10-17)21(32)28-18-11-19(22(34-5)26-13-18)31-14-16-12-27-23(35-6)29-20(16)30(4)24(31)33/h7-13H,14H2,1-6H3,(H,28,32).
What are the key properties of 3-tert-butyl-N-[6-methoxy-5-(1-methyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-3-pyridinyl]benzamide?
3-tert-butyl-N-[6-methoxy-5-(1-methyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-3-pyridinyl]benzamide has a molecular weight of 492.61 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[6-methoxy-5-(1-methyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-3-pyridinyl]benzamide is sourced from PubChem (CID 162761597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).