2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-(furan-3-yl)-4-methyl-6-oxopyrimidin-1-yl]methyl]benzonitrile

C22H23N5O2 — CID 11165177

IUPAC2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-(furan-3-yl)-4-methyl-6-oxopyrimidin-1-yl]methyl]benzonitrile
SMILESCc1nc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c(=O)c1-c1ccoc1
InChIInChI=1S/C22H23N5O2/c1-15-20(18-8-10-29-14-18)21(28)27(12-17-6-3-2-5-16(17)11-23)22(25-15)26-9-4-7-19(24)13-26/h2-3,5-6,8,10,14,19H,4,7,9,12-13,24H2,1H3/t19-/m1/s1
InChIKeyOTWOJSKAHAFYKD-LJQANCHMSA-N
MW389.46 g/mol
LogP2.66
Rot. Bonds4

About 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-(furan-3-yl)-4-methyl-6-oxopyrimidin-1-yl]methyl]benzonitrile

2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-(furan-3-yl)-4-methyl-6-oxopyrimidin-1-yl]methyl]benzonitrile (PubChem CID 11165177) has the molecular formula C22H23N5O2 and a molecular weight of 389.46 g/mol. Its IUPAC name is 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-(furan-3-yl)-4-methyl-6-oxopyrimidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-(furan-3-yl)-4-methyl-6-oxopyrimidin-1-yl]methyl]benzonitrile
PubChem CID11165177
Molecular FormulaC22H23N5O2
Molecular Weight389.46 g/mol
Exact Mass389.19
IUPAC Name2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-(furan-3-yl)-4-methyl-6-oxopyrimidin-1-yl]methyl]benzonitrile
SMILESCc1nc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c(=O)c1-c1ccoc1
InChIInChI=1S/C22H23N5O2/c1-15-20(18-8-10-29-14-18)21(28)27(12-17-6-3-2-5-16(17)11-23)22(25-15)26-9-4-7-19(24)13-26/h2-3,5-6,8,10,14,19H,4,7,9,12-13,24H2,1H3/t19-/m1/s1
InChIKeyOTWOJSKAHAFYKD-LJQANCHMSA-N
XLogP2.66
TPSA101.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-(furan-3-yl)-4-methyl-6-oxopyrimidin-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-(furan-3-yl)-4-methyl-6-oxopyrimidin-1-yl]methyl]benzonitrile (CID 11165177) is 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-(furan-3-yl)-4-methyl-6-oxopyrimidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-(furan-3-yl)-4-methyl-6-oxopyrimidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-(furan-3-yl)-4-methyl-6-oxopyrimidin-1-yl]methyl]benzonitrile is Cc1nc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c(=O)c1-c1ccoc1.
What is the InChIKey of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-(furan-3-yl)-4-methyl-6-oxopyrimidin-1-yl]methyl]benzonitrile?
The InChIKey is OTWOJSKAHAFYKD-LJQANCHMSA-N. The full InChI is InChI=1S/C22H23N5O2/c1-15-20(18-8-10-29-14-18)21(28)27(12-17-6-3-2-5-16(17)11-23)22(25-15)26-9-4-7-19(24)13-26/h2-3,5-6,8,10,14,19H,4,7,9,12-13,24H2,1H3/t19-/m1/s1.
What are the key properties of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-(furan-3-yl)-4-methyl-6-oxopyrimidin-1-yl]methyl]benzonitrile?
2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-(furan-3-yl)-4-methyl-6-oxopyrimidin-1-yl]methyl]benzonitrile has a molecular weight of 389.46 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-(furan-3-yl)-4-methyl-6-oxopyrimidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 11165177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).