N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]benzamide

C33H39N7O4S — CID 46873325

IUPACN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]benzamide
SMILESCOc1c(NC(=O)c2ccc(C)c(Nc3ncnc4ccc(C5=CCN(C)CC5)nc34)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C33H39N7O4S/c1-20-8-9-22(32(41)38-27-17-23(33(2,3)4)18-28(30(27)44-6)39-45(7,42)43)16-26(20)37-31-29-25(34-19-35-31)11-10-24(36-29)21-12-14-40(5)15-13-21/h8-12,16-19,39H,13-15H2,1-7H3,(H,38,41)(H,34,35,37)
InChIKeyLOANICCBOIOMOJ-UHFFFAOYSA-N
MW629.79 g/mol
LogP5.73
Rot. Bonds8

About N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]benzamide

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]benzamide (PubChem CID 46873325) has the molecular formula C33H39N7O4S and a molecular weight of 629.79 g/mol. Its IUPAC name is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]benzamide.

Molecular Properties

Compound NameN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]benzamide
PubChem CID46873325
Molecular FormulaC33H39N7O4S
Molecular Weight629.79 g/mol
Exact Mass629.28
IUPAC NameN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]benzamide
SMILESCOc1c(NC(=O)c2ccc(C)c(Nc3ncnc4ccc(C5=CCN(C)CC5)nc34)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C33H39N7O4S/c1-20-8-9-22(32(41)38-27-17-23(33(2,3)4)18-28(30(27)44-6)39-45(7,42)43)16-26(20)37-31-29-25(34-19-35-31)11-10-24(36-29)21-12-14-40(5)15-13-21/h8-12,16-19,39H,13-15H2,1-7H3,(H,38,41)(H,34,35,37)
InChIKeyLOANICCBOIOMOJ-UHFFFAOYSA-N
XLogP5.73
TPSA138.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.79
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]benzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]benzamide?
The IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]benzamide (CID 46873325) is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]benzamide.
What is the SMILES notation for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]benzamide?
The canonical SMILES for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]benzamide is COc1c(NC(=O)c2ccc(C)c(Nc3ncnc4ccc(C5=CCN(C)CC5)nc34)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O.
What is the InChIKey of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]benzamide?
The InChIKey is LOANICCBOIOMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N7O4S/c1-20-8-9-22(32(41)38-27-17-23(33(2,3)4)18-28(30(27)44-6)39-45(7,42)43)16-26(20)37-31-29-25(34-19-35-31)11-10-24(36-29)21-12-14-40(5)15-13-21/h8-12,16-19,39H,13-15H2,1-7H3,(H,38,41)(H,34,35,37).
What are the key properties of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]benzamide?
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]benzamide has a molecular weight of 629.79 g/mol, XLogP of 5.73, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 46873325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).