[1-[2-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethyl]piperidin-4-yl]methanol

C27H30ClF3N6O2 — CID 11489903

IUPAC[1-[2-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethyl]piperidin-4-yl]methanol
SMILESOCC1CCN(CCOc2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ncccc2Cl)C3)CC1
InChIInChI=1S/C27H30ClF3N6O2/c28-22-2-1-10-32-25(22)37-13-9-21-23(16-37)34-26(39-15-14-36-11-7-18(17-38)8-12-36)35-24(21)33-20-5-3-19(4-6-20)27(29,30)31/h1-6,10,18,38H,7-9,11-17H2,(H,33,34,35)
InChIKeyFAOSFVULXLNTFE-UHFFFAOYSA-N
MW563.02 g/mol
LogP4.93
Rot. Bonds8

About [1-[2-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethyl]piperidin-4-yl]methanol

[1-[2-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethyl]piperidin-4-yl]methanol (PubChem CID 11489903) has the molecular formula C27H30ClF3N6O2 and a molecular weight of 563.02 g/mol. Its IUPAC name is [1-[2-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethyl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-[2-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethyl]piperidin-4-yl]methanol
PubChem CID11489903
Molecular FormulaC27H30ClF3N6O2
Molecular Weight563.02 g/mol
Exact Mass562.21
IUPAC Name[1-[2-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethyl]piperidin-4-yl]methanol
SMILESOCC1CCN(CCOc2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ncccc2Cl)C3)CC1
InChIInChI=1S/C27H30ClF3N6O2/c28-22-2-1-10-32-25(22)37-13-9-21-23(16-37)34-26(39-15-14-36-11-7-18(17-38)8-12-36)35-24(21)33-20-5-3-19(4-6-20)27(29,30)31/h1-6,10,18,38H,7-9,11-17H2,(H,33,34,35)
InChIKeyFAOSFVULXLNTFE-UHFFFAOYSA-N
XLogP4.93
TPSA86.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.02
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [1-[2-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethyl]piperidin-4-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[2-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethyl]piperidin-4-yl]methanol?
The IUPAC name of [1-[2-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethyl]piperidin-4-yl]methanol (CID 11489903) is [1-[2-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethyl]piperidin-4-yl]methanol.
What is the SMILES notation for [1-[2-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethyl]piperidin-4-yl]methanol?
The canonical SMILES for [1-[2-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethyl]piperidin-4-yl]methanol is OCC1CCN(CCOc2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ncccc2Cl)C3)CC1.
What is the InChIKey of [1-[2-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethyl]piperidin-4-yl]methanol?
The InChIKey is FAOSFVULXLNTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClF3N6O2/c28-22-2-1-10-32-25(22)37-13-9-21-23(16-37)34-26(39-15-14-36-11-7-18(17-38)8-12-36)35-24(21)33-20-5-3-19(4-6-20)27(29,30)31/h1-6,10,18,38H,7-9,11-17H2,(H,33,34,35).
What are the key properties of [1-[2-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethyl]piperidin-4-yl]methanol?
[1-[2-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethyl]piperidin-4-yl]methanol has a molecular weight of 563.02 g/mol, XLogP of 4.93, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethyl]piperidin-4-yl]methanol is sourced from PubChem (CID 11489903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).