4-[6-[3-[[4-(5-hydroxy-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-2-[N-methyl-3-(trifluoromethyl)anilino]pyrimidin-4-yl]pyridin-2-ol

C32H23F3N8O2 — CID 170970698

IUPAC4-[6-[3-[[4-(5-hydroxy-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-2-[N-methyl-3-(trifluoromethyl)anilino]pyrimidin-4-yl]pyridin-2-ol
SMILESCN(c1cccc(C(F)(F)F)c1)c1nc(-c2cccc(Nc3nccc(-c4cncc(O)c4)n3)c2)cc(-c2ccnc(O)c2)n1
InChIInChI=1S/C32H23F3N8O2/c1-43(24-7-3-5-22(15-24)32(33,34)35)31-41-27(16-28(42-31)20-8-10-37-29(45)14-20)19-4-2-6-23(12-19)39-30-38-11-9-26(40-30)21-13-25(44)18-36-17-21/h2-18,44H,1H3,(H,37,45)(H,38,39,40)
InChIKeyKEZPYCOORDTBPX-UHFFFAOYSA-N
MW608.58 g/mol
LogP7.00
Rot. Bonds7

About 4-[6-[3-[[4-(5-hydroxy-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-2-[N-methyl-3-(trifluoromethyl)anilino]pyrimidin-4-yl]pyridin-2-ol

4-[6-[3-[[4-(5-hydroxy-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-2-[N-methyl-3-(trifluoromethyl)anilino]pyrimidin-4-yl]pyridin-2-ol (PubChem CID 170970698) has the molecular formula C32H23F3N8O2 and a molecular weight of 608.58 g/mol. Its IUPAC name is 4-[6-[3-[[4-(5-hydroxy-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-2-[N-methyl-3-(trifluoromethyl)anilino]pyrimidin-4-yl]pyridin-2-ol.

Molecular Properties

Compound Name4-[6-[3-[[4-(5-hydroxy-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-2-[N-methyl-3-(trifluoromethyl)anilino]pyrimidin-4-yl]pyridin-2-ol
PubChem CID170970698
Molecular FormulaC32H23F3N8O2
Molecular Weight608.58 g/mol
Exact Mass608.19
IUPAC Name4-[6-[3-[[4-(5-hydroxy-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-2-[N-methyl-3-(trifluoromethyl)anilino]pyrimidin-4-yl]pyridin-2-ol
SMILESCN(c1cccc(C(F)(F)F)c1)c1nc(-c2cccc(Nc3nccc(-c4cncc(O)c4)n3)c2)cc(-c2ccnc(O)c2)n1
InChIInChI=1S/C32H23F3N8O2/c1-43(24-7-3-5-22(15-24)32(33,34)35)31-41-27(16-28(42-31)20-8-10-37-29(45)14-20)19-4-2-6-23(12-19)39-30-38-11-9-26(40-30)21-13-25(44)18-36-17-21/h2-18,44H,1H3,(H,37,45)(H,38,39,40)
InChIKeyKEZPYCOORDTBPX-UHFFFAOYSA-N
XLogP7.00
TPSA133.07 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.58
LogP ≤ 57.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

CID 121266043
CID 121266043
CID 130446816
CID 130446816
CID 130446834
CID 130446834
CID 130446853
CID 130446853
CID 136088963
CID 136088963
CID 156073468
CID 156073468
CID 156073471
CID 156073471
CID 137150090
CID 137150090
CID 178271914
CID 178271914
CID 178272956
CID 178272956
CID 22732459
CID 22732459
CID 23000496
CID 23000496

Frequently Asked Questions

What is the IUPAC name of 4-[6-[3-[[4-(5-hydroxy-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-2-[N-methyl-3-(trifluoromethyl)anilino]pyrimidin-4-yl]pyridin-2-ol?
The IUPAC name of 4-[6-[3-[[4-(5-hydroxy-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-2-[N-methyl-3-(trifluoromethyl)anilino]pyrimidin-4-yl]pyridin-2-ol (CID 170970698) is 4-[6-[3-[[4-(5-hydroxy-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-2-[N-methyl-3-(trifluoromethyl)anilino]pyrimidin-4-yl]pyridin-2-ol.
What is the SMILES notation for 4-[6-[3-[[4-(5-hydroxy-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-2-[N-methyl-3-(trifluoromethyl)anilino]pyrimidin-4-yl]pyridin-2-ol?
The canonical SMILES for 4-[6-[3-[[4-(5-hydroxy-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-2-[N-methyl-3-(trifluoromethyl)anilino]pyrimidin-4-yl]pyridin-2-ol is CN(c1cccc(C(F)(F)F)c1)c1nc(-c2cccc(Nc3nccc(-c4cncc(O)c4)n3)c2)cc(-c2ccnc(O)c2)n1.
What is the InChIKey of 4-[6-[3-[[4-(5-hydroxy-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-2-[N-methyl-3-(trifluoromethyl)anilino]pyrimidin-4-yl]pyridin-2-ol?
The InChIKey is KEZPYCOORDTBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23F3N8O2/c1-43(24-7-3-5-22(15-24)32(33,34)35)31-41-27(16-28(42-31)20-8-10-37-29(45)14-20)19-4-2-6-23(12-19)39-30-38-11-9-26(40-30)21-13-25(44)18-36-17-21/h2-18,44H,1H3,(H,37,45)(H,38,39,40).
What are the key properties of 4-[6-[3-[[4-(5-hydroxy-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-2-[N-methyl-3-(trifluoromethyl)anilino]pyrimidin-4-yl]pyridin-2-ol?
4-[6-[3-[[4-(5-hydroxy-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-2-[N-methyl-3-(trifluoromethyl)anilino]pyrimidin-4-yl]pyridin-2-ol has a molecular weight of 608.58 g/mol, XLogP of 7.00, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[3-[[4-(5-hydroxy-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-2-[N-methyl-3-(trifluoromethyl)anilino]pyrimidin-4-yl]pyridin-2-ol is sourced from PubChem (CID 170970698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).