N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[[6-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-methylbenzamide

C37H47N7O4S — CID 46873429

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

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[[6-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-methylbenzamide (PubChem CID 46873429) has the molecular formula C37H47N7O4S and a molecular weight of 685.90 g/mol. Its IUPAC name is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[[6-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[[6-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-methylbenzamide
• PubChem CID: 46873429
• Molecular Formula: C37H47N7O4S
• Molecular Weight: 685.90 g/mol
• Exact Mass: 685.34
• IUPAC Name: N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[[6-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-methylbenzamide
• SMILES: COc1c(NC(=O)c2ccc(C)c(Nc3ncnc4ccc(CC5CCN(CC6CC6)CC5)nc34)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
• InChI: InChI=1S/C37H47N7O4S/c1-23-7-10-26(36(45)42-31-19-27(37(2,3)4)20-32(34(31)48-5)43-49(6,46)47)18-30(23)41-35-33-29(38-22-39-35)12-11-28(40-33)17-24-13-15-44(16-14-24)21-25-8-9-25/h7,10-12,18-20,22,24-25,43H,8-9,13-17,21H2,1-6H3,(H,42,45)(H,38,39,41)
• InChIKey: XRNSWZMAVCFKEP-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 138.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.90
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[[6-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-methylbenzamide (CID 46873429) is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[[6-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]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-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-methylbenzamide?

The canonical SMILES for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[[6-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-methylbenzamide is COc1c(NC(=O)c2ccc(C)c(Nc3ncnc4ccc(CC5CCN(CC6CC6)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]-3-[[6-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-methylbenzamide?

The InChIKey is XRNSWZMAVCFKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47N7O4S/c1-23-7-10-26(36(45)42-31-19-27(37(2,3)4)20-32(34(31)48-5)43-49(6,46)47)18-30(23)41-35-33-29(38-22-39-35)12-11-28(40-33)17-24-13-15-44(16-14-24)21-25-8-9-25/h7,10-12,18-20,22,24-25,43H,8-9,13-17,21H2,1-6H3,(H,42,45)(H,38,39,41).

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

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[[6-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-methylbenzamide has a molecular weight of 685.90 g/mol, XLogP of 6.67, 11 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]-3-[[6-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-methylbenzamide is sourced from PubChem (CID 46873429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).