2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]methyl]benzonitrile

C20H22N6O — CID 57385070

IUPAC2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]methyl]benzonitrile
SMILESCc1cc2c(=O)n(Cc3ccccc3C#N)c(N3CCC[C@@H](N)C3)nc2[nH]1
InChIInChI=1S/C20H22N6O/c1-13-9-17-18(23-13)24-20(25-8-4-7-16(22)12-25)26(19(17)27)11-15-6-3-2-5-14(15)10-21/h2-3,5-6,9,16,23H,4,7-8,11-12,22H2,1H3/t16-/m1/s1
InChIKeyPCJJNURFVMXJPE-MRXNPFEDSA-N
MW362.44 g/mol
LogP1.88
Rot. Bonds3

About 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]methyl]benzonitrile

2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]methyl]benzonitrile (PubChem CID 57385070) has the molecular formula C20H22N6O and a molecular weight of 362.44 g/mol. Its IUPAC name is 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]methyl]benzonitrile
PubChem CID57385070
Molecular FormulaC20H22N6O
Molecular Weight362.44 g/mol
Exact Mass362.19
IUPAC Name2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]methyl]benzonitrile
SMILESCc1cc2c(=O)n(Cc3ccccc3C#N)c(N3CCC[C@@H](N)C3)nc2[nH]1
InChIInChI=1S/C20H22N6O/c1-13-9-17-18(23-13)24-20(25-8-4-7-16(22)12-25)26(19(17)27)11-15-6-3-2-5-14(15)10-21/h2-3,5-6,9,16,23H,4,7-8,11-12,22H2,1H3/t16-/m1/s1
InChIKeyPCJJNURFVMXJPE-MRXNPFEDSA-N
XLogP1.88
TPSA103.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]methyl]benzonitrile?
The IUPAC name of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]methyl]benzonitrile (CID 57385070) is 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]methyl]benzonitrile is Cc1cc2c(=O)n(Cc3ccccc3C#N)c(N3CCC[C@@H](N)C3)nc2[nH]1.
What is the InChIKey of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]methyl]benzonitrile?
The InChIKey is PCJJNURFVMXJPE-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H22N6O/c1-13-9-17-18(23-13)24-20(25-8-4-7-16(22)12-25)26(19(17)27)11-15-6-3-2-5-14(15)10-21/h2-3,5-6,9,16,23H,4,7-8,11-12,22H2,1H3/t16-/m1/s1.
What are the key properties of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]methyl]benzonitrile?
2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]methyl]benzonitrile has a molecular weight of 362.44 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]methyl]benzonitrile is sourced from PubChem (CID 57385070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).