1-[4-hydroxy-4-[8-methoxy-1-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylimino]pyrido[3,4-d]pyrimidin-6-yl]piperidin-1-yl]ethanone

C25H28F3N5O3 — CID 171566588

IUPAC1-[4-hydroxy-4-[8-methoxy-1-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylimino]pyrido[3,4-d]pyrimidin-6-yl]piperidin-1-yl]ethanone
SMILESCOc1nc(C2(O)CCN(C(C)=O)CC2)cc2/c(=N/Cc3cccc(C(F)(F)F)c3C)ncn(C)c12
InChIInChI=1S/C25H28F3N5O3/c1-15-17(6-5-7-19(15)25(26,27)28)13-29-22-18-12-20(24(35)8-10-33(11-9-24)16(2)34)31-23(36-4)21(18)32(3)14-30-22/h5-7,12,14,35H,8-11,13H2,1-4H3/b29-22-
InChIKeyBBVQTJXDJQISNE-IADYIPOJSA-N
MW503.53 g/mol
LogP3.23
Rot. Bonds4

About 1-[4-hydroxy-4-[8-methoxy-1-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylimino]pyrido[3,4-d]pyrimidin-6-yl]piperidin-1-yl]ethanone

1-[4-hydroxy-4-[8-methoxy-1-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylimino]pyrido[3,4-d]pyrimidin-6-yl]piperidin-1-yl]ethanone (PubChem CID 171566588) has the molecular formula C25H28F3N5O3 and a molecular weight of 503.53 g/mol. Its IUPAC name is 1-[4-hydroxy-4-[8-methoxy-1-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylimino]pyrido[3,4-d]pyrimidin-6-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-hydroxy-4-[8-methoxy-1-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylimino]pyrido[3,4-d]pyrimidin-6-yl]piperidin-1-yl]ethanone
PubChem CID171566588
Molecular FormulaC25H28F3N5O3
Molecular Weight503.53 g/mol
Exact Mass503.21
IUPAC Name1-[4-hydroxy-4-[8-methoxy-1-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylimino]pyrido[3,4-d]pyrimidin-6-yl]piperidin-1-yl]ethanone
SMILESCOc1nc(C2(O)CCN(C(C)=O)CC2)cc2/c(=N/Cc3cccc(C(F)(F)F)c3C)ncn(C)c12
InChIInChI=1S/C25H28F3N5O3/c1-15-17(6-5-7-19(15)25(26,27)28)13-29-22-18-12-20(24(35)8-10-33(11-9-24)16(2)34)31-23(36-4)21(18)32(3)14-30-22/h5-7,12,14,35H,8-11,13H2,1-4H3/b29-22-
InChIKeyBBVQTJXDJQISNE-IADYIPOJSA-N
XLogP3.23
TPSA92.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.53
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-4-[8-methoxy-1-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylimino]pyrido[3,4-d]pyrimidin-6-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-hydroxy-4-[8-methoxy-1-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylimino]pyrido[3,4-d]pyrimidin-6-yl]piperidin-1-yl]ethanone (CID 171566588) is 1-[4-hydroxy-4-[8-methoxy-1-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylimino]pyrido[3,4-d]pyrimidin-6-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-hydroxy-4-[8-methoxy-1-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylimino]pyrido[3,4-d]pyrimidin-6-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-hydroxy-4-[8-methoxy-1-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylimino]pyrido[3,4-d]pyrimidin-6-yl]piperidin-1-yl]ethanone is COc1nc(C2(O)CCN(C(C)=O)CC2)cc2/c(=N/Cc3cccc(C(F)(F)F)c3C)ncn(C)c12.
What is the InChIKey of 1-[4-hydroxy-4-[8-methoxy-1-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylimino]pyrido[3,4-d]pyrimidin-6-yl]piperidin-1-yl]ethanone?
The InChIKey is BBVQTJXDJQISNE-IADYIPOJSA-N. The full InChI is InChI=1S/C25H28F3N5O3/c1-15-17(6-5-7-19(15)25(26,27)28)13-29-22-18-12-20(24(35)8-10-33(11-9-24)16(2)34)31-23(36-4)21(18)32(3)14-30-22/h5-7,12,14,35H,8-11,13H2,1-4H3/b29-22-.
What are the key properties of 1-[4-hydroxy-4-[8-methoxy-1-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylimino]pyrido[3,4-d]pyrimidin-6-yl]piperidin-1-yl]ethanone?
1-[4-hydroxy-4-[8-methoxy-1-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylimino]pyrido[3,4-d]pyrimidin-6-yl]piperidin-1-yl]ethanone has a molecular weight of 503.53 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-hydroxy-4-[8-methoxy-1-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylimino]pyrido[3,4-d]pyrimidin-6-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 171566588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).