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

C23H28FN5O4 — CID 56651213

IUPAC[(3S)-3-[[6-(5-fluoro-6-methoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone
SMILESCOc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)C5CCOCC5)C4)c3C2)cc1F
InChIInChI=1S/C23H28FN5O4/c1-31-22-19(24)10-16(11-25-22)28-7-3-20-18(13-28)21(27-14-26-20)33-17-2-6-29(12-17)23(30)15-4-8-32-9-5-15/h10-11,14-15,17H,2-9,12-13H2,1H3/t17-/m0/s1
InChIKeyUHQGEZRSIZXYBB-KRWDZBQOSA-N
MW457.51 g/mol
LogP1.99
Rot. Bonds5

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

[(3S)-3-[[6-(5-fluoro-6-methoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone (PubChem CID 56651213) has the molecular formula C23H28FN5O4 and a molecular weight of 457.51 g/mol. Its IUPAC name is [(3S)-3-[[6-(5-fluoro-6-methoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-[[6-(5-fluoro-6-methoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone
PubChem CID56651213
Molecular FormulaC23H28FN5O4
Molecular Weight457.51 g/mol
Exact Mass457.21
IUPAC Name[(3S)-3-[[6-(5-fluoro-6-methoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone
SMILESCOc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)C5CCOCC5)C4)c3C2)cc1F
InChIInChI=1S/C23H28FN5O4/c1-31-22-19(24)10-16(11-25-22)28-7-3-20-18(13-28)21(27-14-26-20)33-17-2-6-29(12-17)23(30)15-4-8-32-9-5-15/h10-11,14-15,17H,2-9,12-13H2,1H3/t17-/m0/s1
InChIKeyUHQGEZRSIZXYBB-KRWDZBQOSA-N
XLogP1.99
TPSA89.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(3S)-3-[[6-(5-fluoro-6-methoxy-3-pyridinyl)-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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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[6-(5-fluoro-6-methoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone?
The IUPAC name of [(3S)-3-[[6-(5-fluoro-6-methoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone (CID 56651213) is [(3S)-3-[[6-(5-fluoro-6-methoxy-3-pyridinyl)-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 [(3S)-3-[[6-(5-fluoro-6-methoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone?
The canonical SMILES for [(3S)-3-[[6-(5-fluoro-6-methoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone is COc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)C5CCOCC5)C4)c3C2)cc1F.
What is the InChIKey of [(3S)-3-[[6-(5-fluoro-6-methoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone?
The InChIKey is UHQGEZRSIZXYBB-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H28FN5O4/c1-31-22-19(24)10-16(11-25-22)28-7-3-20-18(13-28)21(27-14-26-20)33-17-2-6-29(12-17)23(30)15-4-8-32-9-5-15/h10-11,14-15,17H,2-9,12-13H2,1H3/t17-/m0/s1.
What are the key properties of [(3S)-3-[[6-(5-fluoro-6-methoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone?
[(3S)-3-[[6-(5-fluoro-6-methoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone has a molecular weight of 457.51 g/mol, XLogP of 1.99, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[6-(5-fluoro-6-methoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 56651213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).