2-[4-[[2-(hydroxymethyl)quinazolin-4-yl]amino]piperidin-1-yl]pyridine-3-carbonitrile

C20H20N6O — CID 72916828

IUPAC2-[4-[[2-(hydroxymethyl)quinazolin-4-yl]amino]piperidin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1N1CCC(Nc2nc(CO)nc3ccccc23)CC1
InChIInChI=1S/C20H20N6O/c21-12-14-4-3-9-22-20(14)26-10-7-15(8-11-26)23-19-16-5-1-2-6-17(16)24-18(13-27)25-19/h1-6,9,15,27H,7-8,10-11,13H2,(H,23,24,25)
InChIKeyDWBUMMPHMSBDLJ-UHFFFAOYSA-N
MW360.42 g/mol
LogP2.47
Rot. Bonds4

About 2-[4-[[2-(hydroxymethyl)quinazolin-4-yl]amino]piperidin-1-yl]pyridine-3-carbonitrile

2-[4-[[2-(hydroxymethyl)quinazolin-4-yl]amino]piperidin-1-yl]pyridine-3-carbonitrile (PubChem CID 72916828) has the molecular formula C20H20N6O and a molecular weight of 360.42 g/mol. Its IUPAC name is 2-[4-[[2-(hydroxymethyl)quinazolin-4-yl]amino]piperidin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-[[2-(hydroxymethyl)quinazolin-4-yl]amino]piperidin-1-yl]pyridine-3-carbonitrile
PubChem CID72916828
Molecular FormulaC20H20N6O
Molecular Weight360.42 g/mol
Exact Mass360.17
IUPAC Name2-[4-[[2-(hydroxymethyl)quinazolin-4-yl]amino]piperidin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1N1CCC(Nc2nc(CO)nc3ccccc23)CC1
InChIInChI=1S/C20H20N6O/c21-12-14-4-3-9-22-20(14)26-10-7-15(8-11-26)23-19-16-5-1-2-6-17(16)24-18(13-27)25-19/h1-6,9,15,27H,7-8,10-11,13H2,(H,23,24,25)
InChIKeyDWBUMMPHMSBDLJ-UHFFFAOYSA-N
XLogP2.47
TPSA97.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(hydroxymethyl)quinazolin-4-yl]amino]piperidin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[4-[[2-(hydroxymethyl)quinazolin-4-yl]amino]piperidin-1-yl]pyridine-3-carbonitrile (CID 72916828) is 2-[4-[[2-(hydroxymethyl)quinazolin-4-yl]amino]piperidin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-[[2-(hydroxymethyl)quinazolin-4-yl]amino]piperidin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[4-[[2-(hydroxymethyl)quinazolin-4-yl]amino]piperidin-1-yl]pyridine-3-carbonitrile is N#Cc1cccnc1N1CCC(Nc2nc(CO)nc3ccccc23)CC1.
What is the InChIKey of 2-[4-[[2-(hydroxymethyl)quinazolin-4-yl]amino]piperidin-1-yl]pyridine-3-carbonitrile?
The InChIKey is DWBUMMPHMSBDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O/c21-12-14-4-3-9-22-20(14)26-10-7-15(8-11-26)23-19-16-5-1-2-6-17(16)24-18(13-27)25-19/h1-6,9,15,27H,7-8,10-11,13H2,(H,23,24,25).
What are the key properties of 2-[4-[[2-(hydroxymethyl)quinazolin-4-yl]amino]piperidin-1-yl]pyridine-3-carbonitrile?
2-[4-[[2-(hydroxymethyl)quinazolin-4-yl]amino]piperidin-1-yl]pyridine-3-carbonitrile has a molecular weight of 360.42 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(hydroxymethyl)quinazolin-4-yl]amino]piperidin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 72916828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).