[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

C22H28F3N7O3 — CID 126483257

IUPAC[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
SMILESNC1=NCN(N2CCc3ncnc(OC4CCN(C(=O)C5CCOCC5)C4)c3C2)C=C1C(F)(F)F
InChIInChI=1S/C22H28F3N7O3/c23-22(24,25)17-11-32(13-29-19(17)26)31-6-2-18-16(10-31)20(28-12-27-18)35-15-1-5-30(9-15)21(33)14-3-7-34-8-4-14/h11-12,14-15H,1-10,13H2,(H2,26,29)
InChIKeySHVQUYBBKPRUKP-UHFFFAOYSA-N
MW495.51 g/mol
LogP1.23
Rot. Bonds4

About [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

[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 (PubChem CID 126483257) has the molecular formula C22H28F3N7O3 and a molecular weight of 495.51 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID126483257
Molecular FormulaC22H28F3N7O3
Molecular Weight495.51 g/mol
Exact Mass495.22
IUPAC Name[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
SMILESNC1=NCN(N2CCc3ncnc(OC4CCN(C(=O)C5CCOCC5)C4)c3C2)C=C1C(F)(F)F
InChIInChI=1S/C22H28F3N7O3/c23-22(24,25)17-11-32(13-29-19(17)26)31-6-2-18-16(10-31)20(28-12-27-18)35-15-1-5-30(9-15)21(33)14-3-7-34-8-4-14/h11-12,14-15H,1-10,13H2,(H2,26,29)
InChIKeySHVQUYBBKPRUKP-UHFFFAOYSA-N
XLogP1.23
TPSA109.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.51
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [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 with MolForge

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Launch Full Analysis

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-[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
[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-[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
[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 56650870

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is NC1=NCN(N2CCc3ncnc(OC4CCN(C(=O)C5CCOCC5)C4)c3C2)C=C1C(F)(F)F.
What is the InChIKey of [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?
The InChIKey is SHVQUYBBKPRUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N7O3/c23-22(24,25)17-11-32(13-29-19(17)26)31-6-2-18-16(10-31)20(28-12-27-18)35-15-1-5-30(9-15)21(33)14-3-7-34-8-4-14/h11-12,14-15H,1-10,13H2,(H2,26,29).
What are the key properties of [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?
[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 has a molecular weight of 495.51 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 126483257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).