N-[[4-[6-[acetyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-5-methyl-1,2-oxazol-3-yl]methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-N-methylpyrimidine-4-carboxamide

C43H50N10O8 — CID 145048138

IUPACN-[[4-[6-[acetyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-5-methyl-1,2-oxazol-3-yl]methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-N-methylpyrimidine-4-carboxamide
SMILESCNCC(O)COc1cccc(-c2nc(C(=O)N(C)Cc3noc(C)c3-c3cc(N(C)C(C)=O)nc(-c4cccc(OCC(O)CNC)c4)n3)cc(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C43H50N10O8/c1-24-39(25(2)60-50-24)34-17-36(48-41(46-34)28-11-9-13-32(15-28)58-22-30(55)19-44-5)43(57)52(7)21-37-40(26(3)61-51-37)35-18-38(53(8)27(4)54)49-42(47-35)29-12-10-14-33(16-29)59-23-31(56)20-45-6/h9-18,30-31,44-45,55-56H,19-23H2,1-8H3
InChIKeyWCRNNWIERLZALK-UHFFFAOYSA-N
MW834.93 g/mol
LogP4.01
Rot. Bonds18

About N-[[4-[6-[acetyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-5-methyl-1,2-oxazol-3-yl]methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-N-methylpyrimidine-4-carboxamide

N-[[4-[6-[acetyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-5-methyl-1,2-oxazol-3-yl]methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-N-methylpyrimidine-4-carboxamide (PubChem CID 145048138) has the molecular formula C43H50N10O8 and a molecular weight of 834.93 g/mol. Its IUPAC name is N-[[4-[6-[acetyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-5-methyl-1,2-oxazol-3-yl]methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-N-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[[4-[6-[acetyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-5-methyl-1,2-oxazol-3-yl]methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-N-methylpyrimidine-4-carboxamide
PubChem CID145048138
Molecular FormulaC43H50N10O8
Molecular Weight834.93 g/mol
Exact Mass834.38
IUPAC NameN-[[4-[6-[acetyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-5-methyl-1,2-oxazol-3-yl]methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-N-methylpyrimidine-4-carboxamide
SMILESCNCC(O)COc1cccc(-c2nc(C(=O)N(C)Cc3noc(C)c3-c3cc(N(C)C(C)=O)nc(-c4cccc(OCC(O)CNC)c4)n3)cc(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C43H50N10O8/c1-24-39(25(2)60-50-24)34-17-36(48-41(46-34)28-11-9-13-32(15-28)58-22-30(55)19-44-5)43(57)52(7)21-37-40(26(3)61-51-37)35-18-38(53(8)27(4)54)49-42(47-35)29-12-10-14-33(16-29)59-23-31(56)20-45-6/h9-18,30-31,44-45,55-56H,19-23H2,1-8H3
InChIKeyWCRNNWIERLZALK-UHFFFAOYSA-N
XLogP4.01
TPSA227.22 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.93
LogP ≤ 54.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze N-[[4-[6-[acetyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-5-methyl-1,2-oxazol-3-yl]methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-N-methylpyrimidine-4-carboxamide with MolForge

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Related Compounds

US10633389, Example 214-1a
CID 90425984
US10633389, Example 114-3
CID 90427188
US10633389, Example 143-1a
CID 90454043
US10633389, Example 68-1a
CID 118881063
US10633389, Example 79-1a
CID 118881070
US10633389, Example 96-1a
CID 118881084
US10633389, Example 97-1a
CID 118881086
US10633389, Example 103-1a
CID 118881089
US10633389, Example 104-1a
CID 118881090
US10633389, Example 107-1a
CID 118881094
US10633389, Example 121-1a
CID 118881103
US10633389, Example 131-1a
CID 118881111

Frequently Asked Questions

What is the IUPAC name of N-[[4-[6-[acetyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-5-methyl-1,2-oxazol-3-yl]methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-N-methylpyrimidine-4-carboxamide?
The IUPAC name of N-[[4-[6-[acetyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-5-methyl-1,2-oxazol-3-yl]methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-N-methylpyrimidine-4-carboxamide (CID 145048138) is N-[[4-[6-[acetyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-5-methyl-1,2-oxazol-3-yl]methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-N-methylpyrimidine-4-carboxamide.
What is the SMILES notation for N-[[4-[6-[acetyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-5-methyl-1,2-oxazol-3-yl]methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-N-methylpyrimidine-4-carboxamide?
The canonical SMILES for N-[[4-[6-[acetyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-5-methyl-1,2-oxazol-3-yl]methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-N-methylpyrimidine-4-carboxamide is CNCC(O)COc1cccc(-c2nc(C(=O)N(C)Cc3noc(C)c3-c3cc(N(C)C(C)=O)nc(-c4cccc(OCC(O)CNC)c4)n3)cc(-c3c(C)noc3C)n2)c1.
What is the InChIKey of N-[[4-[6-[acetyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-5-methyl-1,2-oxazol-3-yl]methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-N-methylpyrimidine-4-carboxamide?
The InChIKey is WCRNNWIERLZALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50N10O8/c1-24-39(25(2)60-50-24)34-17-36(48-41(46-34)28-11-9-13-32(15-28)58-22-30(55)19-44-5)43(57)52(7)21-37-40(26(3)61-51-37)35-18-38(53(8)27(4)54)49-42(47-35)29-12-10-14-33(16-29)59-23-31(56)20-45-6/h9-18,30-31,44-45,55-56H,19-23H2,1-8H3.
What are the key properties of N-[[4-[6-[acetyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-5-methyl-1,2-oxazol-3-yl]methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-N-methylpyrimidine-4-carboxamide?
N-[[4-[6-[acetyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-5-methyl-1,2-oxazol-3-yl]methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-N-methylpyrimidine-4-carboxamide has a molecular weight of 834.93 g/mol, XLogP of 4.01, 18 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[6-[acetyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-5-methyl-1,2-oxazol-3-yl]methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-N-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 145048138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).