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

C37H49N9O5S — CID 46873324

IUPACN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[[6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]benzamide
SMILESCOc1c(NC(=O)c2ccc(C)c(Nc3ncnc4ccc(N5CCN(CCN6CCOCC6)CC5)nc34)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C37H49N9O5S/c1-25-7-8-26(36(47)41-30-22-27(37(2,3)4)23-31(34(30)50-5)43-52(6,48)49)21-29(25)40-35-33-28(38-24-39-35)9-10-32(42-33)46-15-13-44(14-16-46)11-12-45-17-19-51-20-18-45/h7-10,21-24,43H,11-20H2,1-6H3,(H,41,47)(H,38,39,40)
InChIKeyQLQDAVSXOOQSBY-UHFFFAOYSA-N
MW731.92 g/mol
LogP4.46
Rot. Bonds11

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

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[[6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]benzamide (PubChem CID 46873324) has the molecular formula C37H49N9O5S and a molecular weight of 731.92 g/mol. Its IUPAC name is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[[6-[4-(2-morpholin-4-ylethyl)piperazin-1-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-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]benzamide
PubChem CID46873324
Molecular FormulaC37H49N9O5S
Molecular Weight731.92 g/mol
Exact Mass731.36
IUPAC NameN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[[6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]benzamide
SMILESCOc1c(NC(=O)c2ccc(C)c(Nc3ncnc4ccc(N5CCN(CCN6CCOCC6)CC5)nc34)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C37H49N9O5S/c1-25-7-8-26(36(47)41-30-22-27(37(2,3)4)23-31(34(30)50-5)43-52(6,48)49)21-29(25)40-35-33-28(38-24-39-35)9-10-32(42-33)46-15-13-44(14-16-46)11-12-45-17-19-51-20-18-45/h7-10,21-24,43H,11-20H2,1-6H3,(H,41,47)(H,38,39,40)
InChIKeyQLQDAVSXOOQSBY-UHFFFAOYSA-N
XLogP4.46
TPSA154.15 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.92
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[[6-[4-(2-morpholin-4-ylethyl)piperazin-1-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-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]benzamide (CID 46873324) is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[[6-[4-(2-morpholin-4-ylethyl)piperazin-1-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-[4-(2-morpholin-4-ylethyl)piperazin-1-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-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]benzamide is COc1c(NC(=O)c2ccc(C)c(Nc3ncnc4ccc(N5CCN(CCN6CCOCC6)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-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]benzamide?
The InChIKey is QLQDAVSXOOQSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49N9O5S/c1-25-7-8-26(36(47)41-30-22-27(37(2,3)4)23-31(34(30)50-5)43-52(6,48)49)21-29(25)40-35-33-28(38-24-39-35)9-10-32(42-33)46-15-13-44(14-16-46)11-12-45-17-19-51-20-18-45/h7-10,21-24,43H,11-20H2,1-6H3,(H,41,47)(H,38,39,40).
What are the key properties of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[[6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]benzamide?
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[[6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]benzamide has a molecular weight of 731.92 g/mol, XLogP of 4.46, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[[6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 46873324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).