N-[5-ethyl-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

C35H45N9O5S — CID 90764815

IUPACN-[5-ethyl-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
SMILESCCc1cc(NC(=O)c2ccc(C)c(Nc3ncnc4ccc(N5CCN(CCN6CCOCC6)CC5)nc34)c2)c(OC)c(NS(C)(=O)=O)c1
InChIInChI=1S/C35H45N9O5S/c1-5-25-20-29(33(48-3)30(21-25)41-50(4,46)47)39-35(45)26-7-6-24(2)28(22-26)38-34-32-27(36-23-37-34)8-9-31(40-32)44-14-12-42(13-15-44)10-11-43-16-18-49-19-17-43/h6-9,20-23,41H,5,10-19H2,1-4H3,(H,39,45)(H,36,37,38)
InChIKeyIJTLCBJUJGJYED-UHFFFAOYSA-N
MW703.87 g/mol
LogP3.73
Rot. Bonds12

About N-[5-ethyl-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-ethyl-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 90764815) has the molecular formula C35H45N9O5S and a molecular weight of 703.87 g/mol. Its IUPAC name is N-[5-ethyl-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-ethyl-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 CID90764815
Molecular FormulaC35H45N9O5S
Molecular Weight703.87 g/mol
Exact Mass703.33
IUPAC NameN-[5-ethyl-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
SMILESCCc1cc(NC(=O)c2ccc(C)c(Nc3ncnc4ccc(N5CCN(CCN6CCOCC6)CC5)nc34)c2)c(OC)c(NS(C)(=O)=O)c1
InChIInChI=1S/C35H45N9O5S/c1-5-25-20-29(33(48-3)30(21-25)41-50(4,46)47)39-35(45)26-7-6-24(2)28(22-26)38-34-32-27(36-23-37-34)8-9-31(40-32)44-14-12-42(13-15-44)10-11-43-16-18-49-19-17-43/h6-9,20-23,41H,5,10-19H2,1-4H3,(H,39,45)(H,36,37,38)
InChIKeyIJTLCBJUJGJYED-UHFFFAOYSA-N
XLogP3.73
TPSA154.15 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.87
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze N-[5-ethyl-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 with MolForge

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Related Compounds

Mnk/pim-IN-1
CID 150237192
3-[[4-amino-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-8-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 68035503
3-[[4-amino-2-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]pyrimido[5,4-d]pyrimidin-8-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 68035504
US8653087, III-2
CID 68035603
US8653087, III-304
CID 68036058
US8653087, III-347
CID 68036111
US8653087, III-410
CID 68036188
US8653087, III-413
CID 68036201
US8653087, III-562
CID 68036210
[4-[4-(4-Fluoro-2-methoxyanilino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]-piperazin-1-ylmethanone
CID 164612422
US8653087, III-554
CID 46181821
US8569316, III-1
CID 46873217

Frequently Asked Questions

What is the IUPAC name of N-[5-ethyl-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-ethyl-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 90764815) is N-[5-ethyl-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-ethyl-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-ethyl-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 CCc1cc(NC(=O)c2ccc(C)c(Nc3ncnc4ccc(N5CCN(CCN6CCOCC6)CC5)nc34)c2)c(OC)c(NS(C)(=O)=O)c1.
What is the InChIKey of N-[5-ethyl-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 IJTLCBJUJGJYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N9O5S/c1-5-25-20-29(33(48-3)30(21-25)41-50(4,46)47)39-35(45)26-7-6-24(2)28(22-26)38-34-32-27(36-23-37-34)8-9-31(40-32)44-14-12-42(13-15-44)10-11-43-16-18-49-19-17-43/h6-9,20-23,41H,5,10-19H2,1-4H3,(H,39,45)(H,36,37,38).
What are the key properties of N-[5-ethyl-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-ethyl-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 703.87 g/mol, XLogP of 3.73, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-ethyl-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 90764815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).