4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide

C26H28F3N7O2 — CID 155554037

IUPAC4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESO=C(Nc1ccccc1C(F)(F)F)N1CCN(c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)CC1
InChIInChI=1S/C26H28F3N7O2/c27-26(28,29)21-3-1-2-4-22(21)32-25(37)36-13-11-35(12-14-36)23-9-10-30-24(33-23)31-19-5-7-20(8-6-19)34-15-17-38-18-16-34/h1-10H,11-18H2,(H,32,37)(H,30,31,33)
InChIKeyDFNXITQFMPBSGO-UHFFFAOYSA-N
MW527.55 g/mol
LogP4.43
Rot. Bonds5

About 4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide

4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide (PubChem CID 155554037) has the molecular formula C26H28F3N7O2 and a molecular weight of 527.55 g/mol. Its IUPAC name is 4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
PubChem CID155554037
Molecular FormulaC26H28F3N7O2
Molecular Weight527.55 g/mol
Exact Mass527.23
IUPAC Name4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESO=C(Nc1ccccc1C(F)(F)F)N1CCN(c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)CC1
InChIInChI=1S/C26H28F3N7O2/c27-26(28,29)21-3-1-2-4-22(21)32-25(37)36-13-11-35(12-14-36)23-9-10-30-24(33-23)31-19-5-7-20(8-6-19)34-15-17-38-18-16-34/h1-10H,11-18H2,(H,32,37)(H,30,31,33)
InChIKeyDFNXITQFMPBSGO-UHFFFAOYSA-N
XLogP4.43
TPSA85.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.55
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide (CID 155554037) is 4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide is O=C(Nc1ccccc1C(F)(F)F)N1CCN(c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)CC1.
What is the InChIKey of 4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The InChIKey is DFNXITQFMPBSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N7O2/c27-26(28,29)21-3-1-2-4-22(21)32-25(37)36-13-11-35(12-14-36)23-9-10-30-24(33-23)31-19-5-7-20(8-6-19)34-15-17-38-18-16-34/h1-10H,11-18H2,(H,32,37)(H,30,31,33).
What are the key properties of 4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide has a molecular weight of 527.55 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 155554037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).