(2S)-2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-4-cyclopentyl-3-oxobutanenitrile

C18H20N6O — CID 95158537

IUPAC(2S)-2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-4-cyclopentyl-3-oxobutanenitrile
SMILESN#C[C@H](C(=O)CC1CCCC1)c1nc(N)nc(Nc2ccccc2)n1
InChIInChI=1S/C18H20N6O/c19-11-14(15(25)10-12-6-4-5-7-12)16-22-17(20)24-18(23-16)21-13-8-2-1-3-9-13/h1-3,8-9,12,14H,4-7,10H2,(H3,20,21,22,23,24)/t14-/m1/s1
InChIKeyLBLGUXWWWHOVOT-CQSZACIVSA-N
MW336.40 g/mol
LogP2.95
Rot. Bonds6

About (2S)-2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-4-cyclopentyl-3-oxobutanenitrile

(2S)-2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-4-cyclopentyl-3-oxobutanenitrile (PubChem CID 95158537) has the molecular formula C18H20N6O and a molecular weight of 336.40 g/mol. Its IUPAC name is (2S)-2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-4-cyclopentyl-3-oxobutanenitrile.

Molecular Properties

Compound Name(2S)-2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-4-cyclopentyl-3-oxobutanenitrile
PubChem CID95158537
Molecular FormulaC18H20N6O
Molecular Weight336.40 g/mol
Exact Mass336.17
IUPAC Name(2S)-2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-4-cyclopentyl-3-oxobutanenitrile
SMILESN#C[C@H](C(=O)CC1CCCC1)c1nc(N)nc(Nc2ccccc2)n1
InChIInChI=1S/C18H20N6O/c19-11-14(15(25)10-12-6-4-5-7-12)16-22-17(20)24-18(23-16)21-13-8-2-1-3-9-13/h1-3,8-9,12,14H,4-7,10H2,(H3,20,21,22,23,24)/t14-/m1/s1
InChIKeyLBLGUXWWWHOVOT-CQSZACIVSA-N
XLogP2.95
TPSA117.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-4-cyclopentyl-3-oxobutanenitrile?
The IUPAC name of (2S)-2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-4-cyclopentyl-3-oxobutanenitrile (CID 95158537) is (2S)-2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-4-cyclopentyl-3-oxobutanenitrile.
What is the SMILES notation for (2S)-2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-4-cyclopentyl-3-oxobutanenitrile?
The canonical SMILES for (2S)-2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-4-cyclopentyl-3-oxobutanenitrile is N#C[C@H](C(=O)CC1CCCC1)c1nc(N)nc(Nc2ccccc2)n1.
What is the InChIKey of (2S)-2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-4-cyclopentyl-3-oxobutanenitrile?
The InChIKey is LBLGUXWWWHOVOT-CQSZACIVSA-N. The full InChI is InChI=1S/C18H20N6O/c19-11-14(15(25)10-12-6-4-5-7-12)16-22-17(20)24-18(23-16)21-13-8-2-1-3-9-13/h1-3,8-9,12,14H,4-7,10H2,(H3,20,21,22,23,24)/t14-/m1/s1.
What are the key properties of (2S)-2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-4-cyclopentyl-3-oxobutanenitrile?
(2S)-2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-4-cyclopentyl-3-oxobutanenitrile has a molecular weight of 336.40 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-amino-6-anilino-1,3,5-triazin-2-yl)-4-cyclopentyl-3-oxobutanenitrile is sourced from PubChem (CID 95158537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).