2-[4-[(5-chloro-2-methylpyrimidin-4-yl)amino]piperidin-1-yl]pyridine-3-carbonitrile

C16H17ClN6 — CID 135087837

IUPAC2-[4-[(5-chloro-2-methylpyrimidin-4-yl)amino]piperidin-1-yl]pyridine-3-carbonitrile
SMILESCc1ncc(Cl)c(NC2CCN(c3ncccc3C#N)CC2)n1
InChIInChI=1S/C16H17ClN6/c1-11-20-10-14(17)15(21-11)22-13-4-7-23(8-5-13)16-12(9-18)3-2-6-19-16/h2-3,6,10,13H,4-5,7-8H2,1H3,(H,20,21,22)
InChIKeyPWECWFNWFTXATH-UHFFFAOYSA-N
MW328.81 g/mol
LogP2.79
Rot. Bonds3

About 2-[4-[(5-chloro-2-methylpyrimidin-4-yl)amino]piperidin-1-yl]pyridine-3-carbonitrile

2-[4-[(5-chloro-2-methylpyrimidin-4-yl)amino]piperidin-1-yl]pyridine-3-carbonitrile (PubChem CID 135087837) has the molecular formula C16H17ClN6 and a molecular weight of 328.81 g/mol. Its IUPAC name is 2-[4-[(5-chloro-2-methylpyrimidin-4-yl)amino]piperidin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-[(5-chloro-2-methylpyrimidin-4-yl)amino]piperidin-1-yl]pyridine-3-carbonitrile
PubChem CID135087837
Molecular FormulaC16H17ClN6
Molecular Weight328.81 g/mol
Exact Mass328.12
IUPAC Name2-[4-[(5-chloro-2-methylpyrimidin-4-yl)amino]piperidin-1-yl]pyridine-3-carbonitrile
SMILESCc1ncc(Cl)c(NC2CCN(c3ncccc3C#N)CC2)n1
InChIInChI=1S/C16H17ClN6/c1-11-20-10-14(17)15(21-11)22-13-4-7-23(8-5-13)16-12(9-18)3-2-6-19-16/h2-3,6,10,13H,4-5,7-8H2,1H3,(H,20,21,22)
InChIKeyPWECWFNWFTXATH-UHFFFAOYSA-N
XLogP2.79
TPSA77.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.81
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-chloro-2-methylpyrimidin-4-yl)amino]piperidin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[4-[(5-chloro-2-methylpyrimidin-4-yl)amino]piperidin-1-yl]pyridine-3-carbonitrile (CID 135087837) is 2-[4-[(5-chloro-2-methylpyrimidin-4-yl)amino]piperidin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-[(5-chloro-2-methylpyrimidin-4-yl)amino]piperidin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[4-[(5-chloro-2-methylpyrimidin-4-yl)amino]piperidin-1-yl]pyridine-3-carbonitrile is Cc1ncc(Cl)c(NC2CCN(c3ncccc3C#N)CC2)n1.
What is the InChIKey of 2-[4-[(5-chloro-2-methylpyrimidin-4-yl)amino]piperidin-1-yl]pyridine-3-carbonitrile?
The InChIKey is PWECWFNWFTXATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN6/c1-11-20-10-14(17)15(21-11)22-13-4-7-23(8-5-13)16-12(9-18)3-2-6-19-16/h2-3,6,10,13H,4-5,7-8H2,1H3,(H,20,21,22).
What are the key properties of 2-[4-[(5-chloro-2-methylpyrimidin-4-yl)amino]piperidin-1-yl]pyridine-3-carbonitrile?
2-[4-[(5-chloro-2-methylpyrimidin-4-yl)amino]piperidin-1-yl]pyridine-3-carbonitrile has a molecular weight of 328.81 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-chloro-2-methylpyrimidin-4-yl)amino]piperidin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 135087837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).