2-methoxy-5-[4-[(3S)-1-(2-methoxyacetyl)pyrrolidin-3-yl]oxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyridine-3-carbonitrile

C21H24N6O4 — CID 56651214

IUPAC2-methoxy-5-[4-[(3S)-1-(2-methoxyacetyl)pyrrolidin-3-yl]oxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyridine-3-carbonitrile
SMILESCOCC(=O)N1CC[C@H](Oc2ncnc3c2CN(c2cnc(OC)c(C#N)c2)CC3)C1
InChIInChI=1S/C21H24N6O4/c1-29-12-19(28)27-5-3-16(10-27)31-21-17-11-26(6-4-18(17)24-13-25-21)15-7-14(8-22)20(30-2)23-9-15/h7,9,13,16H,3-6,10-12H2,1-2H3/t16-/m0/s1
InChIKeyXMDGRYBKZMSTFZ-INIZCTEOSA-N
MW424.46 g/mol
LogP0.94
Rot. Bonds6

About 2-methoxy-5-[4-[(3S)-1-(2-methoxyacetyl)pyrrolidin-3-yl]oxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyridine-3-carbonitrile

2-methoxy-5-[4-[(3S)-1-(2-methoxyacetyl)pyrrolidin-3-yl]oxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyridine-3-carbonitrile (PubChem CID 56651214) has the molecular formula C21H24N6O4 and a molecular weight of 424.46 g/mol. Its IUPAC name is 2-methoxy-5-[4-[(3S)-1-(2-methoxyacetyl)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)-1-(2-methoxyacetyl)pyrrolidin-3-yl]oxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyridine-3-carbonitrile
PubChem CID56651214
Molecular FormulaC21H24N6O4
Molecular Weight424.46 g/mol
Exact Mass424.19
IUPAC Name2-methoxy-5-[4-[(3S)-1-(2-methoxyacetyl)pyrrolidin-3-yl]oxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyridine-3-carbonitrile
SMILESCOCC(=O)N1CC[C@H](Oc2ncnc3c2CN(c2cnc(OC)c(C#N)c2)CC3)C1
InChIInChI=1S/C21H24N6O4/c1-29-12-19(28)27-5-3-16(10-27)31-21-17-11-26(6-4-18(17)24-13-25-21)15-7-14(8-22)20(30-2)23-9-15/h7,9,13,16H,3-6,10-12H2,1-2H3/t16-/m0/s1
InChIKeyXMDGRYBKZMSTFZ-INIZCTEOSA-N
XLogP0.94
TPSA113.70 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[4-[(3S)-1-(2-methoxyacetyl)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)-1-(2-methoxyacetyl)pyrrolidin-3-yl]oxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyridine-3-carbonitrile (CID 56651214) is 2-methoxy-5-[4-[(3S)-1-(2-methoxyacetyl)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)-1-(2-methoxyacetyl)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)-1-(2-methoxyacetyl)pyrrolidin-3-yl]oxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyridine-3-carbonitrile is COCC(=O)N1CC[C@H](Oc2ncnc3c2CN(c2cnc(OC)c(C#N)c2)CC3)C1.
What is the InChIKey of 2-methoxy-5-[4-[(3S)-1-(2-methoxyacetyl)pyrrolidin-3-yl]oxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyridine-3-carbonitrile?
The InChIKey is XMDGRYBKZMSTFZ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H24N6O4/c1-29-12-19(28)27-5-3-16(10-27)31-21-17-11-26(6-4-18(17)24-13-25-21)15-7-14(8-22)20(30-2)23-9-15/h7,9,13,16H,3-6,10-12H2,1-2H3/t16-/m0/s1.
What are the key properties of 2-methoxy-5-[4-[(3S)-1-(2-methoxyacetyl)pyrrolidin-3-yl]oxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyridine-3-carbonitrile?
2-methoxy-5-[4-[(3S)-1-(2-methoxyacetyl)pyrrolidin-3-yl]oxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyridine-3-carbonitrile has a molecular weight of 424.46 g/mol, XLogP of 0.94, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[4-[(3S)-1-(2-methoxyacetyl)pyrrolidin-3-yl]oxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 56651214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).