N-[3-[6-[[(2R)-2-hydroxypropyl]amino]-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

C25H27F3N6O3 — CID 90460380

IUPACN-[3-[6-[[(2R)-2-hydroxypropyl]amino]-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(NC[C@@H](C)O)nc(N2CCOCC2)n1
InChIInChI=1S/C25H27F3N6O3/c1-15-3-4-18(31-23(36)17-5-6-29-21(11-17)25(26,27)28)12-19(15)20-13-22(30-14-16(2)35)33-24(32-20)34-7-9-37-10-8-34/h3-6,11-13,16,35H,7-10,14H2,1-2H3,(H,31,36)(H,30,32,33)/t16-/m1/s1
InChIKeyPBIZISQFBZYPKF-MRXNPFEDSA-N
MW516.52 g/mol
LogP3.75
Rot. Bonds7

About N-[3-[6-[[(2R)-2-hydroxypropyl]amino]-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

N-[3-[6-[[(2R)-2-hydroxypropyl]amino]-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 90460380) has the molecular formula C25H27F3N6O3 and a molecular weight of 516.52 g/mol. Its IUPAC name is N-[3-[6-[[(2R)-2-hydroxypropyl]amino]-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[6-[[(2R)-2-hydroxypropyl]amino]-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID90460380
Molecular FormulaC25H27F3N6O3
Molecular Weight516.52 g/mol
Exact Mass516.21
IUPAC NameN-[3-[6-[[(2R)-2-hydroxypropyl]amino]-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(NC[C@@H](C)O)nc(N2CCOCC2)n1
InChIInChI=1S/C25H27F3N6O3/c1-15-3-4-18(31-23(36)17-5-6-29-21(11-17)25(26,27)28)12-19(15)20-13-22(30-14-16(2)35)33-24(32-20)34-7-9-37-10-8-34/h3-6,11-13,16,35H,7-10,14H2,1-2H3,(H,31,36)(H,30,32,33)/t16-/m1/s1
InChIKeyPBIZISQFBZYPKF-MRXNPFEDSA-N
XLogP3.75
TPSA112.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.52
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-[[(2R)-2-hydroxypropyl]amino]-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-[3-[6-[[(2R)-2-hydroxypropyl]amino]-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 90460380) is N-[3-[6-[[(2R)-2-hydroxypropyl]amino]-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[3-[6-[[(2R)-2-hydroxypropyl]amino]-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[3-[6-[[(2R)-2-hydroxypropyl]amino]-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(NC[C@@H](C)O)nc(N2CCOCC2)n1.
What is the InChIKey of N-[3-[6-[[(2R)-2-hydroxypropyl]amino]-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is PBIZISQFBZYPKF-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H27F3N6O3/c1-15-3-4-18(31-23(36)17-5-6-29-21(11-17)25(26,27)28)12-19(15)20-13-22(30-14-16(2)35)33-24(32-20)34-7-9-37-10-8-34/h3-6,11-13,16,35H,7-10,14H2,1-2H3,(H,31,36)(H,30,32,33)/t16-/m1/s1.
What are the key properties of N-[3-[6-[[(2R)-2-hydroxypropyl]amino]-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
N-[3-[6-[[(2R)-2-hydroxypropyl]amino]-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 516.52 g/mol, XLogP of 3.75, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-[[(2R)-2-hydroxypropyl]amino]-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 90460380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).