6-[4-[3-(4-oxo-4aH-pyrido[4,3-d]pyrimidin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile

C20H19N7O2 — CID 162370459

IUPAC6-[4-[3-(4-oxo-4aH-pyrido[4,3-d]pyrimidin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)CCC3=NC(=O)C4C=NC=CC4=N3)CC2)nc1
InChIInChI=1S/C20H19N7O2/c21-11-14-1-3-18(23-12-14)26-7-9-27(10-8-26)19(28)4-2-17-24-16-5-6-22-13-15(16)20(29)25-17/h1,3,5-6,12-13,15H,2,4,7-10H2
InChIKeyBQMKYSDZGFUMQG-UHFFFAOYSA-N
MW389.42 g/mol
LogP0.98
Rot. Bonds4

About 6-[4-[3-(4-oxo-4aH-pyrido[4,3-d]pyrimidin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile

6-[4-[3-(4-oxo-4aH-pyrido[4,3-d]pyrimidin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 162370459) has the molecular formula C20H19N7O2 and a molecular weight of 389.42 g/mol. Its IUPAC name is 6-[4-[3-(4-oxo-4aH-pyrido[4,3-d]pyrimidin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[3-(4-oxo-4aH-pyrido[4,3-d]pyrimidin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID162370459
Molecular FormulaC20H19N7O2
Molecular Weight389.42 g/mol
Exact Mass389.16
IUPAC Name6-[4-[3-(4-oxo-4aH-pyrido[4,3-d]pyrimidin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)CCC3=NC(=O)C4C=NC=CC4=N3)CC2)nc1
InChIInChI=1S/C20H19N7O2/c21-11-14-1-3-18(23-12-14)26-7-9-27(10-8-26)19(28)4-2-17-24-16-5-6-22-13-15(16)20(29)25-17/h1,3,5-6,12-13,15H,2,4,7-10H2
InChIKeyBQMKYSDZGFUMQG-UHFFFAOYSA-N
XLogP0.98
TPSA114.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-(4-oxo-4aH-pyrido[4,3-d]pyrimidin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-[3-(4-oxo-4aH-pyrido[4,3-d]pyrimidin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 162370459) is 6-[4-[3-(4-oxo-4aH-pyrido[4,3-d]pyrimidin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[3-(4-oxo-4aH-pyrido[4,3-d]pyrimidin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[3-(4-oxo-4aH-pyrido[4,3-d]pyrimidin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CCN(C(=O)CCC3=NC(=O)C4C=NC=CC4=N3)CC2)nc1.
What is the InChIKey of 6-[4-[3-(4-oxo-4aH-pyrido[4,3-d]pyrimidin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is BQMKYSDZGFUMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7O2/c21-11-14-1-3-18(23-12-14)26-7-9-27(10-8-26)19(28)4-2-17-24-16-5-6-22-13-15(16)20(29)25-17/h1,3,5-6,12-13,15H,2,4,7-10H2.
What are the key properties of 6-[4-[3-(4-oxo-4aH-pyrido[4,3-d]pyrimidin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
6-[4-[3-(4-oxo-4aH-pyrido[4,3-d]pyrimidin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 389.42 g/mol, XLogP of 0.98, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-(4-oxo-4aH-pyrido[4,3-d]pyrimidin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 162370459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).