5-[2-(N-phenylanilino)-5-(trifluoromethyl)phenyl]-N,N-bis[5-[2-(N-phenylanilino)-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]pyrimidin-2-amine

C69H45F9N10 — CID 58251484

IUPAC5-[2-(N-phenylanilino)-5-(trifluoromethyl)phenyl]-N,N-bis[5-[2-(N-phenylanilino)-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]pyrimidin-2-amine
SMILESFC(F)(F)c1ccc(N(c2ccccc2)c2ccccc2)c(-c2cnc(N(c3ncc(-c4cc(C(F)(F)F)ccc4N(c4ccccc4)c4ccccc4)cn3)c3ncc(-c4cc(C(F)(F)F)ccc4N(c4ccccc4)c4ccccc4)cn3)nc2)c1
InChIInChI=1S/C69H45F9N10/c70-67(71,72)49-31-34-61(85(52-19-7-1-8-20-52)53-21-9-2-10-22-53)58(37-49)46-40-79-64(80-41-46)88(65-81-42-47(43-82-65)59-38-50(68(73,74)75)32-35-62(59)86(54-23-11-3-12-24-54)55-25-13-4-14-26-55)66-83-44-48(45-84-66)60-39-51(69(76,77)78)33-36-63(60)87(56-27-15-5-16-28-56)57-29-17-6-18-30-57/h1-45H
InChIKeyYPBBNCGFEDQUIX-UHFFFAOYSA-N
MW1185.17 g/mol
LogP19.99
Rot. Bonds15

About 5-[2-(N-phenylanilino)-5-(trifluoromethyl)phenyl]-N,N-bis[5-[2-(N-phenylanilino)-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]pyrimidin-2-amine

5-[2-(N-phenylanilino)-5-(trifluoromethyl)phenyl]-N,N-bis[5-[2-(N-phenylanilino)-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]pyrimidin-2-amine (PubChem CID 58251484) has the molecular formula C69H45F9N10 and a molecular weight of 1185.17 g/mol. Its IUPAC name is 5-[2-(N-phenylanilino)-5-(trifluoromethyl)phenyl]-N,N-bis[5-[2-(N-phenylanilino)-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[2-(N-phenylanilino)-5-(trifluoromethyl)phenyl]-N,N-bis[5-[2-(N-phenylanilino)-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]pyrimidin-2-amine
PubChem CID58251484
Molecular FormulaC69H45F9N10
Molecular Weight1185.17 g/mol
Exact Mass1184.37
IUPAC Name5-[2-(N-phenylanilino)-5-(trifluoromethyl)phenyl]-N,N-bis[5-[2-(N-phenylanilino)-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]pyrimidin-2-amine
SMILESFC(F)(F)c1ccc(N(c2ccccc2)c2ccccc2)c(-c2cnc(N(c3ncc(-c4cc(C(F)(F)F)ccc4N(c4ccccc4)c4ccccc4)cn3)c3ncc(-c4cc(C(F)(F)F)ccc4N(c4ccccc4)c4ccccc4)cn3)nc2)c1
InChIInChI=1S/C69H45F9N10/c70-67(71,72)49-31-34-61(85(52-19-7-1-8-20-52)53-21-9-2-10-22-53)58(37-49)46-40-79-64(80-41-46)88(65-81-42-47(43-82-65)59-38-50(68(73,74)75)32-35-62(59)86(54-23-11-3-12-24-54)55-25-13-4-14-26-55)66-83-44-48(45-84-66)60-39-51(69(76,77)78)33-36-63(60)87(56-27-15-5-16-28-56)57-29-17-6-18-30-57/h1-45H
InChIKeyYPBBNCGFEDQUIX-UHFFFAOYSA-N
XLogP19.99
TPSA90.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001185.17
LogP ≤ 519.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

JNJ525 TFA salt
CID 124222736
N-[4-(trifluoromethyl)phenyl]-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]pyrimidin-5-amine
CID 76328292
4-Phenyl-6-quinolin-3-ylquinazoline
CID 155542800
4-[[4-[2,6-Dimethyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]anilino]pyrimidin-2-yl]amino]benzonitrile
CID 166631537
4-quinolin-4-yl-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 44820375
US9981944, Example 109
CID 122478671
US11839613, Example 123
CID 151730317
4-(4-Methylpiperazin-1-yl)-6-pyridin-3-ylquinazoline
CID 3234578
4-(4-Benzylpiperazin-1-yl)-2-phenyl-6-(5-phenylpyridin-3-yl)pyrimidine
CID 4069661
5-[4-[2-(4-Fluoro-3-pyrimidin-5-ylphenyl)ethyl]piperazin-1-yl]-2-methylquinoline
CID 49797846
N-[3-fluoro-4-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridin-4-ylquinazolin-4-amine
CID 70789663
N-[3-fluoro-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-2-pyridin-4-ylquinazolin-4-amine
CID 70789673

Frequently Asked Questions

What is the IUPAC name of 5-[2-(N-phenylanilino)-5-(trifluoromethyl)phenyl]-N,N-bis[5-[2-(N-phenylanilino)-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]pyrimidin-2-amine?
The IUPAC name of 5-[2-(N-phenylanilino)-5-(trifluoromethyl)phenyl]-N,N-bis[5-[2-(N-phenylanilino)-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]pyrimidin-2-amine (CID 58251484) is 5-[2-(N-phenylanilino)-5-(trifluoromethyl)phenyl]-N,N-bis[5-[2-(N-phenylanilino)-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-[2-(N-phenylanilino)-5-(trifluoromethyl)phenyl]-N,N-bis[5-[2-(N-phenylanilino)-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[2-(N-phenylanilino)-5-(trifluoromethyl)phenyl]-N,N-bis[5-[2-(N-phenylanilino)-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]pyrimidin-2-amine is FC(F)(F)c1ccc(N(c2ccccc2)c2ccccc2)c(-c2cnc(N(c3ncc(-c4cc(C(F)(F)F)ccc4N(c4ccccc4)c4ccccc4)cn3)c3ncc(-c4cc(C(F)(F)F)ccc4N(c4ccccc4)c4ccccc4)cn3)nc2)c1.
What is the InChIKey of 5-[2-(N-phenylanilino)-5-(trifluoromethyl)phenyl]-N,N-bis[5-[2-(N-phenylanilino)-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]pyrimidin-2-amine?
The InChIKey is YPBBNCGFEDQUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H45F9N10/c70-67(71,72)49-31-34-61(85(52-19-7-1-8-20-52)53-21-9-2-10-22-53)58(37-49)46-40-79-64(80-41-46)88(65-81-42-47(43-82-65)59-38-50(68(73,74)75)32-35-62(59)86(54-23-11-3-12-24-54)55-25-13-4-14-26-55)66-83-44-48(45-84-66)60-39-51(69(76,77)78)33-36-63(60)87(56-27-15-5-16-28-56)57-29-17-6-18-30-57/h1-45H.
What are the key properties of 5-[2-(N-phenylanilino)-5-(trifluoromethyl)phenyl]-N,N-bis[5-[2-(N-phenylanilino)-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]pyrimidin-2-amine?
5-[2-(N-phenylanilino)-5-(trifluoromethyl)phenyl]-N,N-bis[5-[2-(N-phenylanilino)-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]pyrimidin-2-amine has a molecular weight of 1185.17 g/mol, XLogP of 19.99, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(N-phenylanilino)-5-(trifluoromethyl)phenyl]-N,N-bis[5-[2-(N-phenylanilino)-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 58251484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).