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

C31H36FN7O4S — CID 46873323

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

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[[6-[(3R)-3-fluoropyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-methylbenzamide (PubChem CID 46873323) has the molecular formula C31H36FN7O4S and a molecular weight of 621.74 g/mol. Its IUPAC name is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[[6-[(3R)-3-fluoropyrrolidin-1-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-[(3R)-3-fluoropyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-methylbenzamide
• PubChem CID: 46873323
• Molecular Formula: C31H36FN7O4S
• Molecular Weight: 621.74 g/mol
• Exact Mass: 621.25
• IUPAC Name: N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[[6-[(3R)-3-fluoropyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-methylbenzamide
• SMILES: COc1c(NC(=O)c2ccc(C)c(Nc3ncnc4ccc(N5CC[C@@H](F)C5)nc34)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
• InChI: InChI=1S/C31H36FN7O4S/c1-18-7-8-19(30(40)36-24-14-20(31(2,3)4)15-25(28(24)43-5)38-44(6,41)42)13-23(18)35-29-27-22(33-17-34-29)9-10-26(37-27)39-12-11-21(32)16-39/h7-10,13-15,17,21,38H,11-12,16H2,1-6H3,(H,36,40)(H,33,34,35)/t21-/m1/s1
• InChIKey: XRSXKTTXOMOZCV-OAQYLSRUSA-N
• XLogP: 5.55
• TPSA: 138.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.74
LogP ≤ 5	5.55
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-[(3R)-3-fluoropyrrolidin-1-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-[(3R)-3-fluoropyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-methylbenzamide (CID 46873323) is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[[6-[(3R)-3-fluoropyrrolidin-1-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-[(3R)-3-fluoropyrrolidin-1-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-[(3R)-3-fluoropyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-methylbenzamide is COc1c(NC(=O)c2ccc(C)c(Nc3ncnc4ccc(N5CC[C@@H](F)C5)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-[(3R)-3-fluoropyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-methylbenzamide?

The InChIKey is XRSXKTTXOMOZCV-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H36FN7O4S/c1-18-7-8-19(30(40)36-24-14-20(31(2,3)4)15-25(28(24)43-5)38-44(6,41)42)13-23(18)35-29-27-22(33-17-34-29)9-10-26(37-27)39-12-11-21(32)16-39/h7-10,13-15,17,21,38H,11-12,16H2,1-6H3,(H,36,40)(H,33,34,35)/t21-/m1/s1.

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

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[[6-[(3R)-3-fluoropyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-methylbenzamide has a molecular weight of 621.74 g/mol, XLogP of 5.55, 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]-3-[[6-[(3R)-3-fluoropyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-methylbenzamide is sourced from PubChem (CID 46873323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).