[3-[[6-[4-methoxy-5-(trifluoromethyl)-2H-pyrimidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone

C23H29F3N6O4 — CID 126483039

IUPAC[3-[[6-[4-methoxy-5-(trifluoromethyl)-2H-pyrimidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone
SMILESCOC1=NCN(N2CCc3ncnc(OC4CCN(C(=O)C5CCOCC5)C4)c3C2)C=C1C(F)(F)F
InChIInChI=1S/C23H29F3N6O4/c1-34-21-18(23(24,25)26)12-32(14-29-21)31-7-3-19-17(11-31)20(28-13-27-19)36-16-2-6-30(10-16)22(33)15-4-8-35-9-5-15/h12-13,15-16H,2-11,14H2,1H3
InChIKeyMGNKIKDIJLBBRJ-UHFFFAOYSA-N
MW510.52 g/mol
LogP1.92
Rot. Bonds4

About [3-[[6-[4-methoxy-5-(trifluoromethyl)-2H-pyrimidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone

[3-[[6-[4-methoxy-5-(trifluoromethyl)-2H-pyrimidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone (PubChem CID 126483039) has the molecular formula C23H29F3N6O4 and a molecular weight of 510.52 g/mol. Its IUPAC name is [3-[[6-[4-methoxy-5-(trifluoromethyl)-2H-pyrimidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone.

Molecular Properties

Compound Name[3-[[6-[4-methoxy-5-(trifluoromethyl)-2H-pyrimidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone
PubChem CID126483039
Molecular FormulaC23H29F3N6O4
Molecular Weight510.52 g/mol
Exact Mass510.22
IUPAC Name[3-[[6-[4-methoxy-5-(trifluoromethyl)-2H-pyrimidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone
SMILESCOC1=NCN(N2CCc3ncnc(OC4CCN(C(=O)C5CCOCC5)C4)c3C2)C=C1C(F)(F)F
InChIInChI=1S/C23H29F3N6O4/c1-34-21-18(23(24,25)26)12-32(14-29-21)31-7-3-19-17(11-31)20(28-13-27-19)36-16-2-6-30(10-16)22(33)15-4-8-35-9-5-15/h12-13,15-16H,2-11,14H2,1H3
InChIKeyMGNKIKDIJLBBRJ-UHFFFAOYSA-N
XLogP1.92
TPSA92.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.52
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [3-[[6-[4-methoxy-5-(trifluoromethyl)-2H-pyrimidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone with MolForge

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Related Compounds

[(3S)-3-[[6-(2,4-dimethoxypyrimidin-5-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone
CID 56650538
[(3S)-3-[[6-(2-methoxypyrimidin-5-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone
CID 56654646
[3-[[6-[4-methoxy-5-(trifluoromethyl)-2H-pyrimidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-morpholin-4-ylmethanone
CID 126482946
[3-[[6-[6-methoxy-5-(trifluoromethyl)-4H-pyrimidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-morpholin-4-ylmethanone
CID 126482947
[3-[[6-[6-methoxy-5-(trifluoromethyl)-4H-pyrimidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone
CID 126483040
[3-[[6-[4-amino-5-(trifluoromethyl)-2H-pyrimidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone
CID 126483257
[3-[[6-[6-amino-5-(trifluoromethyl)-4H-pyrimidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone
CID 126483259
[3-[[6-[2-methoxy-3-(trifluoromethyl)-3H-azepin-6-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]azetidin-1-yl]-(oxan-4-yl)methanone
CID 145592792
(3-((6-ethyl-5-fluoropyrimidin-4-yl)oxy)pyrrolidin-1-yl)(tetrahydro-2H-pyran-4-yl)methanone
CID 119100476
[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(oxan-4-yl)methanone
CID 124892877
[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(oxan-4-yl)methanone
CID 124892878
4-ethoxy-N-methyl-N-(2,2,2-trifluoroethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 136540536

Frequently Asked Questions

What is the IUPAC name of [3-[[6-[4-methoxy-5-(trifluoromethyl)-2H-pyrimidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone?
The IUPAC name of [3-[[6-[4-methoxy-5-(trifluoromethyl)-2H-pyrimidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone (CID 126483039) is [3-[[6-[4-methoxy-5-(trifluoromethyl)-2H-pyrimidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone.
What is the SMILES notation for [3-[[6-[4-methoxy-5-(trifluoromethyl)-2H-pyrimidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone?
The canonical SMILES for [3-[[6-[4-methoxy-5-(trifluoromethyl)-2H-pyrimidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone is COC1=NCN(N2CCc3ncnc(OC4CCN(C(=O)C5CCOCC5)C4)c3C2)C=C1C(F)(F)F.
What is the InChIKey of [3-[[6-[4-methoxy-5-(trifluoromethyl)-2H-pyrimidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone?
The InChIKey is MGNKIKDIJLBBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N6O4/c1-34-21-18(23(24,25)26)12-32(14-29-21)31-7-3-19-17(11-31)20(28-13-27-19)36-16-2-6-30(10-16)22(33)15-4-8-35-9-5-15/h12-13,15-16H,2-11,14H2,1H3.
What are the key properties of [3-[[6-[4-methoxy-5-(trifluoromethyl)-2H-pyrimidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone?
[3-[[6-[4-methoxy-5-(trifluoromethyl)-2H-pyrimidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone has a molecular weight of 510.52 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[6-[4-methoxy-5-(trifluoromethyl)-2H-pyrimidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 126483039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).