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-ol

C26H28ClF3N6O2 — CID 11398717

IUPAC1-[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-ol
SMILESOC1CCN(CCOc2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ncccc2Cl)C3)CC1
InChIInChI=1S/C26H28ClF3N6O2/c27-21-2-1-10-31-24(21)36-13-9-20-22(16-36)33-25(38-15-14-35-11-7-19(37)8-12-35)34-23(20)32-18-5-3-17(4-6-18)26(28,29)30/h1-6,10,19,37H,7-9,11-16H2,(H,32,33,34)
InChIKeyYHCMDIIGHSTQSK-UHFFFAOYSA-N
MW549.00 g/mol
LogP4.69
Rot. Bonds7

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-ol

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-ol (PubChem CID 11398717) has the molecular formula C26H28ClF3N6O2 and a molecular weight of 549.00 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-ol.

Molecular Properties

Compound Name1-[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-ol
PubChem CID11398717
Molecular FormulaC26H28ClF3N6O2
Molecular Weight549.00 g/mol
Exact Mass548.19
IUPAC Name1-[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-ol
SMILESOC1CCN(CCOc2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ncccc2Cl)C3)CC1
InChIInChI=1S/C26H28ClF3N6O2/c27-21-2-1-10-31-24(21)36-13-9-20-22(16-36)33-25(38-15-14-35-11-7-19(37)8-12-35)34-23(20)32-18-5-3-17(4-6-18)26(28,29)30/h1-6,10,19,37H,7-9,11-16H2,(H,32,33,34)
InChIKeyYHCMDIIGHSTQSK-UHFFFAOYSA-N
XLogP4.69
TPSA86.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.00
LogP ≤ 54.69
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-ol 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-ol?
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-ol (CID 11398717) 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-ol.
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-ol?
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-ol is OC1CCN(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-ol?
The InChIKey is YHCMDIIGHSTQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClF3N6O2/c27-21-2-1-10-31-24(21)36-13-9-20-22(16-36)33-25(38-15-14-35-11-7-19(37)8-12-35)34-23(20)32-18-5-3-17(4-6-18)26(28,29)30/h1-6,10,19,37H,7-9,11-16H2,(H,32,33,34).
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-ol?
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-ol has a molecular weight of 549.00 g/mol, XLogP of 4.69, 7 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-ol is sourced from PubChem (CID 11398717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).