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

C31H35N7O4S — CID 46873427

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

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[[6-(2,5-dihydro-1H-pyrrol-3-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-4-methylbenzamide (PubChem CID 46873427) has the molecular formula C31H35N7O4S and a molecular weight of 601.73 g/mol. Its IUPAC name is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[[6-(2,5-dihydro-1H-pyrrol-3-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[[6-(2,5-dihydro-1H-pyrrol-3-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-4-methylbenzamide
• PubChem CID: 46873427
• Molecular Formula: C31H35N7O4S
• Molecular Weight: 601.73 g/mol
• Exact Mass: 601.25
• IUPAC Name: N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[[6-(2,5-dihydro-1H-pyrrol-3-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-4-methylbenzamide
• SMILES: COc1c(NC(=O)c2ccc(C)c(Nc3ncnc4ccc(C5=CCNC5)nc34)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
• InChI: InChI=1S/C31H35N7O4S/c1-18-7-8-19(30(39)37-25-14-21(31(2,3)4)15-26(28(25)42-5)38-43(6,40)41)13-24(18)36-29-27-23(33-17-34-29)10-9-22(35-27)20-11-12-32-16-20/h7-11,13-15,17,32,38H,12,16H2,1-6H3,(H,37,39)(H,33,34,36)
• InChIKey: TYFKCSQYJXKFDZ-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 147.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.73
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[[6-(2,5-dihydro-1H-pyrrol-3-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-4-methylbenzamide?

The IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[[6-(2,5-dihydro-1H-pyrrol-3-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-4-methylbenzamide (CID 46873427) is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[[6-(2,5-dihydro-1H-pyrrol-3-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-4-methylbenzamide.

What is the SMILES notation for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[[6-(2,5-dihydro-1H-pyrrol-3-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-4-methylbenzamide?

The canonical SMILES for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[[6-(2,5-dihydro-1H-pyrrol-3-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-4-methylbenzamide is COc1c(NC(=O)c2ccc(C)c(Nc3ncnc4ccc(C5=CCNC5)nc34)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O.

What is the InChIKey of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[[6-(2,5-dihydro-1H-pyrrol-3-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-4-methylbenzamide?

The InChIKey is TYFKCSQYJXKFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7O4S/c1-18-7-8-19(30(39)37-25-14-21(31(2,3)4)15-26(28(25)42-5)38-43(6,40)41)13-24(18)36-29-27-23(33-17-34-29)10-9-22(35-27)20-11-12-32-16-20/h7-11,13-15,17,32,38H,12,16H2,1-6H3,(H,37,39)(H,33,34,36).

What are the key properties of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[[6-(2,5-dihydro-1H-pyrrol-3-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-4-methylbenzamide?

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[[6-(2,5-dihydro-1H-pyrrol-3-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-4-methylbenzamide has a molecular weight of 601.73 g/mol, XLogP of 4.99, 8 rotatable bonds, 4 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]-3-[[6-(2,5-dihydro-1H-pyrrol-3-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-4-methylbenzamide is sourced from PubChem (CID 46873427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).