[5-chloro-6-[4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-pyridinyl]methanol

C20H17ClF3N5O — CID 11224340

IUPAC[5-chloro-6-[4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-pyridinyl]methanol
SMILESOCc1cnc(N2CCc3c(ncnc3Nc3ccc(C(F)(F)F)cc3)C2)c(Cl)c1
InChIInChI=1S/C20H17ClF3N5O/c21-16-7-12(10-30)8-25-19(16)29-6-5-15-17(9-29)26-11-27-18(15)28-14-3-1-13(2-4-14)20(22,23)24/h1-4,7-8,11,30H,5-6,9-10H2,(H,26,27,28)
InChIKeyOMYQGBJPIYGLSP-UHFFFAOYSA-N
MW435.84 g/mol
LogP4.34
Rot. Bonds4

About [5-chloro-6-[4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-pyridinyl]methanol

[5-chloro-6-[4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-pyridinyl]methanol (PubChem CID 11224340) has the molecular formula C20H17ClF3N5O and a molecular weight of 435.84 g/mol. Its IUPAC name is [5-chloro-6-[4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-pyridinyl]methanol.

Molecular Properties

Compound Name[5-chloro-6-[4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-pyridinyl]methanol
PubChem CID11224340
Molecular FormulaC20H17ClF3N5O
Molecular Weight435.84 g/mol
Exact Mass435.11
IUPAC Name[5-chloro-6-[4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-pyridinyl]methanol
SMILESOCc1cnc(N2CCc3c(ncnc3Nc3ccc(C(F)(F)F)cc3)C2)c(Cl)c1
InChIInChI=1S/C20H17ClF3N5O/c21-16-7-12(10-30)8-25-19(16)29-6-5-15-17(9-29)26-11-27-18(15)28-14-3-1-13(2-4-14)20(22,23)24/h1-4,7-8,11,30H,5-6,9-10H2,(H,26,27,28)
InChIKeyOMYQGBJPIYGLSP-UHFFFAOYSA-N
XLogP4.34
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.84
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-6-[4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-pyridinyl]methanol?
The IUPAC name of [5-chloro-6-[4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-pyridinyl]methanol (CID 11224340) is [5-chloro-6-[4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-pyridinyl]methanol.
What is the SMILES notation for [5-chloro-6-[4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-pyridinyl]methanol?
The canonical SMILES for [5-chloro-6-[4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-pyridinyl]methanol is OCc1cnc(N2CCc3c(ncnc3Nc3ccc(C(F)(F)F)cc3)C2)c(Cl)c1.
What is the InChIKey of [5-chloro-6-[4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-pyridinyl]methanol?
The InChIKey is OMYQGBJPIYGLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N5O/c21-16-7-12(10-30)8-25-19(16)29-6-5-15-17(9-29)26-11-27-18(15)28-14-3-1-13(2-4-14)20(22,23)24/h1-4,7-8,11,30H,5-6,9-10H2,(H,26,27,28).
What are the key properties of [5-chloro-6-[4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-pyridinyl]methanol?
[5-chloro-6-[4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-pyridinyl]methanol has a molecular weight of 435.84 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-6-[4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-pyridinyl]methanol is sourced from PubChem (CID 11224340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).