2-methoxy-4-[(3R)-3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile

C20H24N6O — CID 95716638

IUPAC2-methoxy-4-[(3R)-3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile
SMILESCOc1nccc(N2CC[C@H](C3CCN(c4ncccn4)CC3)C2)c1C#N
InChIInChI=1S/C20H24N6O/c1-27-19-17(13-21)18(3-9-22-19)26-12-6-16(14-26)15-4-10-25(11-5-15)20-23-7-2-8-24-20/h2-3,7-9,15-16H,4-6,10-12,14H2,1H3/t16-/m0/s1
InChIKeyABRJADDQVHTFRE-INIZCTEOSA-N
MW364.45 g/mol
LogP2.49
Rot. Bonds4

About 2-methoxy-4-[(3R)-3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile

2-methoxy-4-[(3R)-3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile (PubChem CID 95716638) has the molecular formula C20H24N6O and a molecular weight of 364.45 g/mol. Its IUPAC name is 2-methoxy-4-[(3R)-3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-methoxy-4-[(3R)-3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile
PubChem CID95716638
Molecular FormulaC20H24N6O
Molecular Weight364.45 g/mol
Exact Mass364.20
IUPAC Name2-methoxy-4-[(3R)-3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile
SMILESCOc1nccc(N2CC[C@H](C3CCN(c4ncccn4)CC3)C2)c1C#N
InChIInChI=1S/C20H24N6O/c1-27-19-17(13-21)18(3-9-22-19)26-12-6-16(14-26)15-4-10-25(11-5-15)20-23-7-2-8-24-20/h2-3,7-9,15-16H,4-6,10-12,14H2,1H3/t16-/m0/s1
InChIKeyABRJADDQVHTFRE-INIZCTEOSA-N
XLogP2.49
TPSA78.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[(3R)-3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-methoxy-4-[(3R)-3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile (CID 95716638) is 2-methoxy-4-[(3R)-3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-methoxy-4-[(3R)-3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-methoxy-4-[(3R)-3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile is COc1nccc(N2CC[C@H](C3CCN(c4ncccn4)CC3)C2)c1C#N.
What is the InChIKey of 2-methoxy-4-[(3R)-3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile?
The InChIKey is ABRJADDQVHTFRE-INIZCTEOSA-N. The full InChI is InChI=1S/C20H24N6O/c1-27-19-17(13-21)18(3-9-22-19)26-12-6-16(14-26)15-4-10-25(11-5-15)20-23-7-2-8-24-20/h2-3,7-9,15-16H,4-6,10-12,14H2,1H3/t16-/m0/s1.
What are the key properties of 2-methoxy-4-[(3R)-3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile?
2-methoxy-4-[(3R)-3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile has a molecular weight of 364.45 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[(3R)-3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 95716638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).