[(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

C23H30N6O5 — CID 56650538

IUPAC[(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
SMILESCOc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)C5CCOCC5)C4)c3C2)c(OC)n1
InChIInChI=1S/C23H30N6O5/c1-31-21-19(11-24-23(27-21)32-2)28-8-4-18-17(13-28)20(26-14-25-18)34-16-3-7-29(12-16)22(30)15-5-9-33-10-6-15/h11,14-16H,3-10,12-13H2,1-2H3/t16-/m0/s1
InChIKeyKSYMFKDATLWMNZ-INIZCTEOSA-N
MW470.53 g/mol
LogP1.25
Rot. Bonds6

About [(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

[(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 (PubChem CID 56650538) has the molecular formula C23H30N6O5 and a molecular weight of 470.53 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID56650538
Molecular FormulaC23H30N6O5
Molecular Weight470.53 g/mol
Exact Mass470.23
IUPAC Name[(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
SMILESCOc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)C5CCOCC5)C4)c3C2)c(OC)n1
InChIInChI=1S/C23H30N6O5/c1-31-21-19(11-24-23(27-21)32-2)28-8-4-18-17(13-28)20(26-14-25-18)34-16-3-7-29(12-16)22(30)15-5-9-33-10-6-15/h11,14-16H,3-10,12-13H2,1-2H3/t16-/m0/s1
InChIKeyKSYMFKDATLWMNZ-INIZCTEOSA-N
XLogP1.25
TPSA112.03 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)C5CCOCC5)C4)c3C2)c(OC)n1.
What is the InChIKey of [(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?
The InChIKey is KSYMFKDATLWMNZ-INIZCTEOSA-N. The full InChI is InChI=1S/C23H30N6O5/c1-31-21-19(11-24-23(27-21)32-2)28-8-4-18-17(13-28)20(26-14-25-18)34-16-3-7-29(12-16)22(30)15-5-9-33-10-6-15/h11,14-16H,3-10,12-13H2,1-2H3/t16-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 470.53 g/mol, XLogP of 1.25, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 56650538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).