2-[[2-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

C25H28F3N7O2 — CID 22249405

IUPAC2-[[2-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1cccnc1NCc1ccnc(NCCCN2CCOCC2)n1
InChIInChI=1S/C25H28F3N7O2/c26-25(27,28)18-4-1-5-19(16-18)33-23(36)21-6-2-8-29-22(21)32-17-20-7-10-31-24(34-20)30-9-3-11-35-12-14-37-15-13-35/h1-2,4-8,10,16H,3,9,11-15,17H2,(H,29,32)(H,33,36)(H,30,31,34)
InChIKeyPHOULOWXCBGHLV-UHFFFAOYSA-N
MW515.54 g/mol
LogP3.89
Rot. Bonds10

About 2-[[2-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

2-[[2-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (PubChem CID 22249405) has the molecular formula C25H28F3N7O2 and a molecular weight of 515.54 g/mol. Its IUPAC name is 2-[[2-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[[2-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
PubChem CID22249405
Molecular FormulaC25H28F3N7O2
Molecular Weight515.54 g/mol
Exact Mass515.23
IUPAC Name2-[[2-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1cccnc1NCc1ccnc(NCCCN2CCOCC2)n1
InChIInChI=1S/C25H28F3N7O2/c26-25(27,28)18-4-1-5-19(16-18)33-23(36)21-6-2-8-29-22(21)32-17-20-7-10-31-24(34-20)30-9-3-11-35-12-14-37-15-13-35/h1-2,4-8,10,16H,3,9,11-15,17H2,(H,29,32)(H,33,36)(H,30,31,34)
InChIKeyPHOULOWXCBGHLV-UHFFFAOYSA-N
XLogP3.89
TPSA104.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.54
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The IUPAC name of 2-[[2-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (CID 22249405) is 2-[[2-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[[2-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[[2-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is O=C(Nc1cccc(C(F)(F)F)c1)c1cccnc1NCc1ccnc(NCCCN2CCOCC2)n1.
What is the InChIKey of 2-[[2-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The InChIKey is PHOULOWXCBGHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N7O2/c26-25(27,28)18-4-1-5-19(16-18)33-23(36)21-6-2-8-29-22(21)32-17-20-7-10-31-24(34-20)30-9-3-11-35-12-14-37-15-13-35/h1-2,4-8,10,16H,3,9,11-15,17H2,(H,29,32)(H,33,36)(H,30,31,34).
What are the key properties of 2-[[2-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
2-[[2-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 515.54 g/mol, XLogP of 3.89, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 22249405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).