2-[4-[2-[3-methoxy-5-(trifluoromethyl)anilino]-4-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidin-5-yl]pyrazol-1-yl]ethanol

C26H26F3N7O2 — CID 142751206

IUPAC2-[4-[2-[3-methoxy-5-(trifluoromethyl)anilino]-4-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidin-5-yl]pyrazol-1-yl]ethanol
SMILESCOc1cc(Nc2ncc(-c3cnn(CCO)c3)c(Nc3ccc4c(c3)CNCC4)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C26H26F3N7O2/c1-38-22-10-19(26(27,28)29)9-21(11-22)34-25-31-14-23(18-13-32-36(15-18)6-7-37)24(35-25)33-20-3-2-16-4-5-30-12-17(16)8-20/h2-3,8-11,13-15,30,37H,4-7,12H2,1H3,(H2,31,33,34,35)
InChIKeyZUXNXSYXPQCEEM-UHFFFAOYSA-N
MW525.54 g/mol
LogP4.49
Rot. Bonds8

About 2-[4-[2-[3-methoxy-5-(trifluoromethyl)anilino]-4-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidin-5-yl]pyrazol-1-yl]ethanol

2-[4-[2-[3-methoxy-5-(trifluoromethyl)anilino]-4-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidin-5-yl]pyrazol-1-yl]ethanol (PubChem CID 142751206) has the molecular formula C26H26F3N7O2 and a molecular weight of 525.54 g/mol. Its IUPAC name is 2-[4-[2-[3-methoxy-5-(trifluoromethyl)anilino]-4-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidin-5-yl]pyrazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[2-[3-methoxy-5-(trifluoromethyl)anilino]-4-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidin-5-yl]pyrazol-1-yl]ethanol
PubChem CID142751206
Molecular FormulaC26H26F3N7O2
Molecular Weight525.54 g/mol
Exact Mass525.21
IUPAC Name2-[4-[2-[3-methoxy-5-(trifluoromethyl)anilino]-4-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidin-5-yl]pyrazol-1-yl]ethanol
SMILESCOc1cc(Nc2ncc(-c3cnn(CCO)c3)c(Nc3ccc4c(c3)CNCC4)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C26H26F3N7O2/c1-38-22-10-19(26(27,28)29)9-21(11-22)34-25-31-14-23(18-13-32-36(15-18)6-7-37)24(35-25)33-20-3-2-16-4-5-30-12-17(16)8-20/h2-3,8-11,13-15,30,37H,4-7,12H2,1H3,(H2,31,33,34,35)
InChIKeyZUXNXSYXPQCEEM-UHFFFAOYSA-N
XLogP4.49
TPSA109.15 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.54
LogP ≤ 54.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3-methoxy-5-(trifluoromethyl)anilino]-4-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidin-5-yl]pyrazol-1-yl]ethanol?
The IUPAC name of 2-[4-[2-[3-methoxy-5-(trifluoromethyl)anilino]-4-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidin-5-yl]pyrazol-1-yl]ethanol (CID 142751206) is 2-[4-[2-[3-methoxy-5-(trifluoromethyl)anilino]-4-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidin-5-yl]pyrazol-1-yl]ethanol.
What is the SMILES notation for 2-[4-[2-[3-methoxy-5-(trifluoromethyl)anilino]-4-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidin-5-yl]pyrazol-1-yl]ethanol?
The canonical SMILES for 2-[4-[2-[3-methoxy-5-(trifluoromethyl)anilino]-4-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidin-5-yl]pyrazol-1-yl]ethanol is COc1cc(Nc2ncc(-c3cnn(CCO)c3)c(Nc3ccc4c(c3)CNCC4)n2)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[4-[2-[3-methoxy-5-(trifluoromethyl)anilino]-4-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidin-5-yl]pyrazol-1-yl]ethanol?
The InChIKey is ZUXNXSYXPQCEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N7O2/c1-38-22-10-19(26(27,28)29)9-21(11-22)34-25-31-14-23(18-13-32-36(15-18)6-7-37)24(35-25)33-20-3-2-16-4-5-30-12-17(16)8-20/h2-3,8-11,13-15,30,37H,4-7,12H2,1H3,(H2,31,33,34,35).
What are the key properties of 2-[4-[2-[3-methoxy-5-(trifluoromethyl)anilino]-4-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidin-5-yl]pyrazol-1-yl]ethanol?
2-[4-[2-[3-methoxy-5-(trifluoromethyl)anilino]-4-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidin-5-yl]pyrazol-1-yl]ethanol has a molecular weight of 525.54 g/mol, XLogP of 4.49, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[3-methoxy-5-(trifluoromethyl)anilino]-4-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidin-5-yl]pyrazol-1-yl]ethanol is sourced from PubChem (CID 142751206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).