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

C27H29ClF3N7O2 — CID 11753472

IUPAC1-[4-[2-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(CCOc2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ncccc2Cl)C3)CC1
InChIInChI=1S/C27H29ClF3N7O2/c1-18(39)37-13-11-36(12-14-37)15-16-40-26-34-23-17-38(25-22(28)3-2-9-32-25)10-8-21(23)24(35-26)33-20-6-4-19(5-7-20)27(29,30)31/h2-7,9H,8,10-17H2,1H3,(H,33,34,35)
InChIKeyPPGDVFVQCHAJEV-UHFFFAOYSA-N
MW576.02 g/mol
LogP4.39
Rot. Bonds7

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

1-[4-[2-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethyl]piperazin-1-yl]ethanone (PubChem CID 11753472) has the molecular formula C27H29ClF3N7O2 and a molecular weight of 576.02 g/mol. Its IUPAC name is 1-[4-[2-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethyl]piperazin-1-yl]ethanone
PubChem CID11753472
Molecular FormulaC27H29ClF3N7O2
Molecular Weight576.02 g/mol
Exact Mass575.20
IUPAC Name1-[4-[2-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(CCOc2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ncccc2Cl)C3)CC1
InChIInChI=1S/C27H29ClF3N7O2/c1-18(39)37-13-11-36(12-14-37)15-16-40-26-34-23-17-38(25-22(28)3-2-9-32-25)10-8-21(23)24(35-26)33-20-6-4-19(5-7-20)27(29,30)31/h2-7,9H,8,10-17H2,1H3,(H,33,34,35)
InChIKeyPPGDVFVQCHAJEV-UHFFFAOYSA-N
XLogP4.39
TPSA86.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.02
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethyl]piperazin-1-yl]ethanone (CID 11753472) is 1-[4-[2-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(CCOc2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ncccc2Cl)C3)CC1.
What is the InChIKey of 1-[4-[2-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethyl]piperazin-1-yl]ethanone?
The InChIKey is PPGDVFVQCHAJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClF3N7O2/c1-18(39)37-13-11-36(12-14-37)15-16-40-26-34-23-17-38(25-22(28)3-2-9-32-25)10-8-21(23)24(35-26)33-20-6-4-19(5-7-20)27(29,30)31/h2-7,9H,8,10-17H2,1H3,(H,33,34,35).
What are the key properties of 1-[4-[2-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethyl]piperazin-1-yl]ethanone?
1-[4-[2-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethyl]piperazin-1-yl]ethanone has a molecular weight of 576.02 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]ethyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 11753472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).