2-N-[2-fluoro-5-methyl-4-(4-morpholin-4-ylcyclohexyl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

C26H31F4N7O — CID 44621514

IUPAC2-N-[2-fluoro-5-methyl-4-(4-morpholin-4-ylcyclohexyl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2nc(Nc3cc(C)c(C4CCC(N5CCOCC5)CC4)cc3F)ncc2C(F)(F)F)n[nH]1
InChIInChI=1S/C26H31F4N7O/c1-15-11-22(21(27)13-19(15)17-3-5-18(6-4-17)37-7-9-38-10-8-37)32-25-31-14-20(26(28,29)30)24(34-25)33-23-12-16(2)35-36-23/h11-14,17-18H,3-10H2,1-2H3,(H3,31,32,33,34,35,36)
InChIKeyIXESSYKRUIKEDD-UHFFFAOYSA-N
MW533.57 g/mol
LogP5.82
Rot. Bonds6

About 2-N-[2-fluoro-5-methyl-4-(4-morpholin-4-ylcyclohexyl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

2-N-[2-fluoro-5-methyl-4-(4-morpholin-4-ylcyclohexyl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 44621514) has the molecular formula C26H31F4N7O and a molecular weight of 533.57 g/mol. Its IUPAC name is 2-N-[2-fluoro-5-methyl-4-(4-morpholin-4-ylcyclohexyl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[2-fluoro-5-methyl-4-(4-morpholin-4-ylcyclohexyl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID44621514
Molecular FormulaC26H31F4N7O
Molecular Weight533.57 g/mol
Exact Mass533.25
IUPAC Name2-N-[2-fluoro-5-methyl-4-(4-morpholin-4-ylcyclohexyl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2nc(Nc3cc(C)c(C4CCC(N5CCOCC5)CC4)cc3F)ncc2C(F)(F)F)n[nH]1
InChIInChI=1S/C26H31F4N7O/c1-15-11-22(21(27)13-19(15)17-3-5-18(6-4-17)37-7-9-38-10-8-37)32-25-31-14-20(26(28,29)30)24(34-25)33-23-12-16(2)35-36-23/h11-14,17-18H,3-10H2,1-2H3,(H3,31,32,33,34,35,36)
InChIKeyIXESSYKRUIKEDD-UHFFFAOYSA-N
XLogP5.82
TPSA90.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.57
LogP ≤ 55.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-N-[2-fluoro-5-methyl-4-(4-morpholin-4-ylcyclohexyl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-fluoro-5-methyl-4-(4-morpholin-4-ylcyclohexyl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[2-fluoro-5-methyl-4-(4-morpholin-4-ylcyclohexyl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 44621514) is 2-N-[2-fluoro-5-methyl-4-(4-morpholin-4-ylcyclohexyl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[2-fluoro-5-methyl-4-(4-morpholin-4-ylcyclohexyl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[2-fluoro-5-methyl-4-(4-morpholin-4-ylcyclohexyl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is Cc1cc(Nc2nc(Nc3cc(C)c(C4CCC(N5CCOCC5)CC4)cc3F)ncc2C(F)(F)F)n[nH]1.
What is the InChIKey of 2-N-[2-fluoro-5-methyl-4-(4-morpholin-4-ylcyclohexyl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is IXESSYKRUIKEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F4N7O/c1-15-11-22(21(27)13-19(15)17-3-5-18(6-4-17)37-7-9-38-10-8-37)32-25-31-14-20(26(28,29)30)24(34-25)33-23-12-16(2)35-36-23/h11-14,17-18H,3-10H2,1-2H3,(H3,31,32,33,34,35,36).
What are the key properties of 2-N-[2-fluoro-5-methyl-4-(4-morpholin-4-ylcyclohexyl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
2-N-[2-fluoro-5-methyl-4-(4-morpholin-4-ylcyclohexyl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 533.57 g/mol, XLogP of 5.82, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-fluoro-5-methyl-4-(4-morpholin-4-ylcyclohexyl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 44621514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).