4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide

C26H28F3N7O2 — CID 155512600

IUPAC4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)N1CCN(c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)CC1
InChIInChI=1S/C26H28F3N7O2/c27-26(28,29)19-2-1-3-21(18-19)32-25(37)36-12-10-35(11-13-36)23-8-9-30-24(33-23)31-20-4-6-22(7-5-20)34-14-16-38-17-15-34/h1-9,18H,10-17H2,(H,32,37)(H,30,31,33)
InChIKeyHCWRFCJEIBIJIF-UHFFFAOYSA-N
MW527.55 g/mol
LogP4.43
Rot. Bonds5

About 4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide

4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide (PubChem CID 155512600) 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-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
PubChem CID155512600
Molecular FormulaC26H28F3N7O2
Molecular Weight527.55 g/mol
Exact Mass527.23
IUPAC Name4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)N1CCN(c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)CC1
InChIInChI=1S/C26H28F3N7O2/c27-26(28,29)19-2-1-3-21(18-19)32-25(37)36-12-10-35(11-13-36)23-8-9-30-24(33-23)31-20-4-6-22(7-5-20)34-14-16-38-17-15-34/h1-9,18H,10-17H2,(H,32,37)(H,30,31,33)
InChIKeyHCWRFCJEIBIJIF-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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Related Compounds

Buparlisib
CID 16654980
N-[(2z)-4-(3-Fluoro-5-Morpholin-4-Ylphenyl)pyrimidin-2(1h)-Ylidene]-4-(3-Morpholin-4-Yl-1h-1,2,4-Triazol-1-Yl)aniline
CID 25222038
N-[4-[2-[(4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl]phenyl]ethanamide
CID 24877326
C2 Pyrido[2,3-d]pyrimidin-7-one deriv. 34
CID 5330220
Pyrido[2,3-d]pyrimidin-7-one 7
CID 5330335
N-{(3s)-1-[2-(Methylamino)pyrimidin-4-Yl]pyrrolidin-3-Yl}-N'-{4-[(Morpholin-4-Yl)methyl]-3-(Trifluoromethyl)phenyl}urea
CID 117995570
2-((4-Morpholin-4-ylphenyl)amino)-4-((2,3,6-trifluorobenzyl)amino)pyrimidine-5-carboxamide
CID 10321901
2-(4-Morpholin-4-ylanilino)-4-[(2,4,6-trifluorophenyl)methylamino]pyrimidine-5-carboxamide
CID 44561163
1-{4-[7-(2,2,2-trifluoroethyl)-4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}-3-pyridin-4-ylurea
CID 44599203
1-(4-(4,6-bis((R)-3-methylmorpholino)-1,3,5-triazin-2-yl)phenyl)-3-(pyridin-3-yl)urea
CID 46884549
1-(4-(4,6-bis((R)-3-methylmorpholino)-1,3,5-triazin-2-yl)phenyl)-3-(pyridin-4-yl)urea
CID 46884583
2,4-Pyrimidinediamine, N4-[[4-[[(2-chloro-5-fluoro-4-pyrimidinyl)amino]methyl]phenyl]methyl]-N2-[2-(4-morpholinyl)ethyl]-
CID 49857283

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide (CID 155512600) is 4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide is O=C(Nc1cccc(C(F)(F)F)c1)N1CCN(c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)CC1.
What is the InChIKey of 4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The InChIKey is HCWRFCJEIBIJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N7O2/c27-26(28,29)19-2-1-3-21(18-19)32-25(37)36-12-10-35(11-13-36)23-8-9-30-24(33-23)31-20-4-6-22(7-5-20)34-14-16-38-17-15-34/h1-9,18H,10-17H2,(H,32,37)(H,30,31,33).
What are the key properties of 4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-N-[3-(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-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 155512600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).