4-N-(8-methylcinnolin-4-yl)-2-N-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

C24H22F3N7O — CID 163404097

IUPAC4-N-(8-methylcinnolin-4-yl)-2-N-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESCc1cccc2c(Nc3ccnc(Nc4cc(N5CCOCC5)cc(C(F)(F)F)c4)n3)cnnc12
InChIInChI=1S/C24H22F3N7O/c1-15-3-2-4-19-20(14-29-33-22(15)19)31-21-5-6-28-23(32-21)30-17-11-16(24(25,26)27)12-18(13-17)34-7-9-35-10-8-34/h2-6,11-14H,7-10H2,1H3,(H2,28,30,31,32,33)
InChIKeyMGMZKOMGMROGGY-UHFFFAOYSA-N
MW481.48 g/mol
LogP5.07
Rot. Bonds5

About 4-N-(8-methylcinnolin-4-yl)-2-N-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

4-N-(8-methylcinnolin-4-yl)-2-N-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 163404097) has the molecular formula C24H22F3N7O and a molecular weight of 481.48 g/mol. Its IUPAC name is 4-N-(8-methylcinnolin-4-yl)-2-N-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(8-methylcinnolin-4-yl)-2-N-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
PubChem CID163404097
Molecular FormulaC24H22F3N7O
Molecular Weight481.48 g/mol
Exact Mass481.18
IUPAC Name4-N-(8-methylcinnolin-4-yl)-2-N-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESCc1cccc2c(Nc3ccnc(Nc4cc(N5CCOCC5)cc(C(F)(F)F)c4)n3)cnnc12
InChIInChI=1S/C24H22F3N7O/c1-15-3-2-4-19-20(14-29-33-22(15)19)31-21-5-6-28-23(32-21)30-17-11-16(24(25,26)27)12-18(13-17)34-7-9-35-10-8-34/h2-6,11-14H,7-10H2,1H3,(H2,28,30,31,32,33)
InChIKeyMGMZKOMGMROGGY-UHFFFAOYSA-N
XLogP5.07
TPSA88.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.48
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-(8-methylcinnolin-4-yl)-2-N-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(8-methylcinnolin-4-yl)-2-N-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (CID 163404097) is 4-N-(8-methylcinnolin-4-yl)-2-N-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(8-methylcinnolin-4-yl)-2-N-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(8-methylcinnolin-4-yl)-2-N-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is Cc1cccc2c(Nc3ccnc(Nc4cc(N5CCOCC5)cc(C(F)(F)F)c4)n3)cnnc12.
What is the InChIKey of 4-N-(8-methylcinnolin-4-yl)-2-N-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is MGMZKOMGMROGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N7O/c1-15-3-2-4-19-20(14-29-33-22(15)19)31-21-5-6-28-23(32-21)30-17-11-16(24(25,26)27)12-18(13-17)34-7-9-35-10-8-34/h2-6,11-14H,7-10H2,1H3,(H2,28,30,31,32,33).
What are the key properties of 4-N-(8-methylcinnolin-4-yl)-2-N-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
4-N-(8-methylcinnolin-4-yl)-2-N-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 481.48 g/mol, XLogP of 5.07, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(8-methylcinnolin-4-yl)-2-N-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 163404097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).