2-methoxy-5-[4-[(3S)-pyrrolidin-3-yl]oxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyridine-3-carbonitrile

C18H20N6O2 — CID 66653749

IUPAC2-methoxy-5-[4-[(3S)-pyrrolidin-3-yl]oxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyridine-3-carbonitrile
SMILESCOc1ncc(N2CCc3ncnc(O[C@H]4CCNC4)c3C2)cc1C#N
InChIInChI=1S/C18H20N6O2/c1-25-17-12(7-19)6-13(8-21-17)24-5-3-16-15(10-24)18(23-11-22-16)26-14-2-4-20-9-14/h6,8,11,14,20H,2-5,9-10H2,1H3/t14-/m0/s1
InChIKeyUGIQTDXBLISSOU-AWEZNQCLSA-N
MW352.40 g/mol
LogP1.06
Rot. Bonds4

About 2-methoxy-5-[4-[(3S)-pyrrolidin-3-yl]oxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyridine-3-carbonitrile

2-methoxy-5-[4-[(3S)-pyrrolidin-3-yl]oxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyridine-3-carbonitrile (PubChem CID 66653749) has the molecular formula C18H20N6O2 and a molecular weight of 352.40 g/mol. Its IUPAC name is 2-methoxy-5-[4-[(3S)-pyrrolidin-3-yl]oxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-methoxy-5-[4-[(3S)-pyrrolidin-3-yl]oxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyridine-3-carbonitrile
PubChem CID66653749
Molecular FormulaC18H20N6O2
Molecular Weight352.40 g/mol
Exact Mass352.16
IUPAC Name2-methoxy-5-[4-[(3S)-pyrrolidin-3-yl]oxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyridine-3-carbonitrile
SMILESCOc1ncc(N2CCc3ncnc(O[C@H]4CCNC4)c3C2)cc1C#N
InChIInChI=1S/C18H20N6O2/c1-25-17-12(7-19)6-13(8-21-17)24-5-3-16-15(10-24)18(23-11-22-16)26-14-2-4-20-9-14/h6,8,11,14,20H,2-5,9-10H2,1H3/t14-/m0/s1
InChIKeyUGIQTDXBLISSOU-AWEZNQCLSA-N
XLogP1.06
TPSA96.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[4-[(3S)-pyrrolidin-3-yl]oxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-methoxy-5-[4-[(3S)-pyrrolidin-3-yl]oxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyridine-3-carbonitrile (CID 66653749) is 2-methoxy-5-[4-[(3S)-pyrrolidin-3-yl]oxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-methoxy-5-[4-[(3S)-pyrrolidin-3-yl]oxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-methoxy-5-[4-[(3S)-pyrrolidin-3-yl]oxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyridine-3-carbonitrile is COc1ncc(N2CCc3ncnc(O[C@H]4CCNC4)c3C2)cc1C#N.
What is the InChIKey of 2-methoxy-5-[4-[(3S)-pyrrolidin-3-yl]oxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyridine-3-carbonitrile?
The InChIKey is UGIQTDXBLISSOU-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H20N6O2/c1-25-17-12(7-19)6-13(8-21-17)24-5-3-16-15(10-24)18(23-11-22-16)26-14-2-4-20-9-14/h6,8,11,14,20H,2-5,9-10H2,1H3/t14-/m0/s1.
What are the key properties of 2-methoxy-5-[4-[(3S)-pyrrolidin-3-yl]oxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyridine-3-carbonitrile?
2-methoxy-5-[4-[(3S)-pyrrolidin-3-yl]oxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyridine-3-carbonitrile has a molecular weight of 352.40 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[4-[(3S)-pyrrolidin-3-yl]oxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 66653749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).