2-[[8-[(3R)-3-aminopiperidin-1-yl]-6-oxo-2,3,4,9a-tetrahydro-1H-pyrazino[1,2-c]pyrimidin-7-yl]methyl]benzonitrile;2-[[3-[(3R)-3-aminopiperidin-1-yl]-1-oxo-7,8-dihydro-6H-pyrazolo[1,2-a][1,2,4]triazin-2-yl]methyl]benzonitrile;2-[[3-[(3R)-3-aminopiperidin-1-yl]-1-oxo-5,6,7,8-tetrahydro-4aH-pyrido[1,2-c]pyrimidin-2-yl]methyl]benzonitrile;2-[[3-[(3R)-3-aminopiperidin-1-yl]-1-oxo-6,7,8,9-tetrahydropyridazino[1,2-a][1,2,4]triazin-2-yl]methyl]benzonitrile

C80H103N23O4 — CID 162028929

IUPAC2-[[8-[(3R)-3-aminopiperidin-1-yl]-6-oxo-2,3,4,9a-tetrahydro-1H-pyrazino[1,2-c]pyrimidin-7-yl]methyl]benzonitrile;2-[[3-[(3R)-3-aminopiperidin-1-yl]-1-oxo-7,8-dihydro-6H-pyrazolo[1,2-a][1,2,4]triazin-2-yl]methyl]benzonitrile;2-[[3-[(3R)-3-aminopiperidin-1-yl]-1-oxo-5,6,7,8-tetrahydro-4aH-pyrido[1,2-c]pyrimidin-2-yl]methyl]benzonitrile;2-[[3-[(3R)-3-aminopiperidin-1-yl]-1-oxo-6,7,8,9-tetrahydropyridazino[1,2-a][1,2,4]triazin-2-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1CN1C(=O)N2CCCCC2C=C1N1CCC[C@@H](N)C1.N#Cc1ccccc1CN1C(=O)N2CCCCN2C=C1N1CCC[C@@H](N)C1.N#Cc1ccccc1CN1C(=O)N2CCCN2C=C1N1CCC[C@@H](N)C1.N#Cc1ccccc1CN1C(=O)N2CCNCC2C=C1N1CCC[C@@H](N)C1
InChIInChI=1S/C21H27N5O.2C20H26N6O.C19H24N6O/c22-13-16-6-1-2-7-17(16)14-26-20(24-10-5-8-18(23)15-24)12-19-9-3-4-11-25(19)21(26)27;21-12-16-6-1-2-7-17(16)13-25-19(23-9-5-8-18(22)14-23)15-24-10-3-4-11-26(24)20(25)27;21-11-15-4-1-2-5-16(15)13-26-19(24-8-3-6-17(22)14-24)10-18-12-23-7-9-25(18)20(26)27;20-11-15-5-1-2-6-16(15)12-24-18(22-8-3-7-17(21)13-22)14-23-9-4-10-25(23)19(24)26/h1-2,6-7,12,18-19H,3-5,8-11,14-15,23H2;1-2,6-7,15,18H,3-5,8-11,13-14,22H2;1-2,4-5,10,17-18,23H,3,6-9,12-14,22H2;1-2,5-6,14,17H,3-4,7-10,12-13,21H2/t18-,19?;18-;17-,18?;17-/m1111/s1
InChIKeyYVTMEPMYAKEHJL-PWTKMMLHSA-N
MW1450.86 g/mol
LogP7.31
Rot. Bonds12

About 2-[[8-[(3R)-3-aminopiperidin-1-yl]-6-oxo-2,3,4,9a-tetrahydro-1H-pyrazino[1,2-c]pyrimidin-7-yl]methyl]benzonitrile;2-[[3-[(3R)-3-aminopiperidin-1-yl]-1-oxo-7,8-dihydro-6H-pyrazolo[1,2-a][1,2,4]triazin-2-yl]methyl]benzonitrile;2-[[3-[(3R)-3-aminopiperidin-1-yl]-1-oxo-5,6,7,8-tetrahydro-4aH-pyrido[1,2-c]pyrimidin-2-yl]methyl]benzonitrile;2-[[3-[(3R)-3-aminopiperidin-1-yl]-1-oxo-6,7,8,9-tetrahydropyridazino[1,2-a][1,2,4]triazin-2-yl]methyl]benzonitrile

2-[[8-[(3R)-3-aminopiperidin-1-yl]-6-oxo-2,3,4,9a-tetrahydro-1H-pyrazino[1,2-c]pyrimidin-7-yl]methyl]benzonitrile;2-[[3-[(3R)-3-aminopiperidin-1-yl]-1-oxo-7,8-dihydro-6H-pyrazolo[1,2-a][1,2,4]triazin-2-yl]methyl]benzonitrile;2-[[3-[(3R)-3-aminopiperidin-1-yl]-1-oxo-5,6,7,8-tetrahydro-4aH-pyrido[1,2-c]pyrimidin-2-yl]methyl]benzonitrile;2-[[3-[(3R)-3-aminopiperidin-1-yl]-1-oxo-6,7,8,9-tetrahydropyridazino[1,2-a][1,2,4]triazin-2-yl]methyl]benzonitrile (PubChem CID 162028929) has the molecular formula C80H103N23O4 and a molecular weight of 1450.86 g/mol. Its IUPAC name is 2-[[8-[(3R)-3-aminopiperidin-1-yl]-6-oxo-2,3,4,9a-tetrahydro-1H-pyrazino[1,2-c]pyrimidin-7-yl]methyl]benzonitrile;2-[[3-[(3R)-3-aminopiperidin-1-yl]-1-oxo-7,8-dihydro-6H-pyrazolo[1,2-a][1,2,4]triazin-2-yl]methyl]benzonitrile;2-[[3-[(3R)-3-aminopiperidin-1-yl]-1-oxo-5,6,7,8-tetrahydro-4aH-pyrido[1,2-c]pyrimidin-2-yl]methyl]benzonitrile;2-[[3-[(3R)-3-aminopiperidin-1-yl]-1-oxo-6,7,8,9-tetrahydropyridazino[1,2-a][1,2,4]triazin-2-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[8-[(3R)-3-aminopiperidin-1-yl]-6-oxo-2,3,4,9a-tetrahydro-1H-pyrazino[1,2-c]pyrimidin-7-yl]methyl]benzonitrile;2-[[3-[(3R)-3-aminopiperidin-1-yl]-1-oxo-7,8-dihydro-6H-pyrazolo[1,2-a][1,2,4]triazin-2-yl]methyl]benzonitrile;2-[[3-[(3R)-3-aminopiperidin-1-yl]-1-oxo-5,6,7,8-tetrahydro-4aH-pyrido[1,2-c]pyrimidin-2-yl]methyl]benzonitrile;2-[[3-[(3R)-3-aminopiperidin-1-yl]-1-oxo-6,7,8,9-tetrahydropyridazino[1,2-a][1,2,4]triazin-2-yl]methyl]benzonitrile
PubChem CID162028929
Molecular FormulaC80H103N23O4
Molecular Weight1450.86 g/mol
Exact Mass1449.86
IUPAC Name2-[[8-[(3R)-3-aminopiperidin-1-yl]-6-oxo-2,3,4,9a-tetrahydro-1H-pyrazino[1,2-c]pyrimidin-7-yl]methyl]benzonitrile;2-[[3-[(3R)-3-aminopiperidin-1-yl]-1-oxo-7,8-dihydro-6H-pyrazolo[1,2-a][1,2,4]triazin-2-yl]methyl]benzonitrile;2-[[3-[(3R)-3-aminopiperidin-1-yl]-1-oxo-5,6,7,8-tetrahydro-4aH-pyrido[1,2-c]pyrimidin-2-yl]methyl]benzonitrile;2-[[3-[(3R)-3-aminopiperidin-1-yl]-1-oxo-6,7,8,9-tetrahydropyridazino[1,2-a][1,2,4]triazin-2-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1CN1C(=O)N2CCCCC2C=C1N1CCC[C@@H](N)C1.N#Cc1ccccc1CN1C(=O)N2CCCCN2C=C1N1CCC[C@@H](N)C1.N#Cc1ccccc1CN1C(=O)N2CCCN2C=C1N1CCC[C@@H](N)C1.N#Cc1ccccc1CN1C(=O)N2CCNCC2C=C1N1CCC[C@@H](N)C1
InChIInChI=1S/C21H27N5O.2C20H26N6O.C19H24N6O/c22-13-16-6-1-2-7-17(16)14-26-20(24-10-5-8-18(23)15-24)12-19-9-3-4-11-25(19)21(26)27;21-12-16-6-1-2-7-17(16)13-25-19(23-9-5-8-18(22)14-23)15-24-10-3-4-11-26(24)20(25)27;21-11-15-4-1-2-5-16(15)13-26-19(24-8-3-6-17(22)14-24)10-18-12-23-7-9-25(18)20(26)27;20-11-15-5-1-2-6-16(15)12-24-18(22-8-3-7-17(21)13-22)14-23-9-4-10-25(23)19(24)26/h1-2,6-7,12,18-19H,3-5,8-11,14-15,23H2;1-2,6-7,15,18H,3-5,8-11,13-14,22H2;1-2,4-5,10,17-18,23H,3,6-9,12-14,22H2;1-2,5-6,14,17H,3-4,7-10,12-13,21H2/t18-,19?;18-;17-,18?;17-/m1111/s1
InChIKeyYVTMEPMYAKEHJL-PWTKMMLHSA-N
XLogP7.31
TPSA324.91 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001450.86
LogP ≤ 57.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Analyze 2-[[8-[(3R)-3-aminopiperidin-1-yl]-6-oxo-2,3,4,9a-tetrahydro-1H-pyrazino[1,2-c]pyrimidin-7-yl]methyl]benzonitrile;2-[[3-[(3R)-3-aminopiperidin-1-yl]-1-oxo-7,8-dihydro-6H-pyrazolo[1,2-a][1,2,4]triazin-2-yl]methyl]benzonitrile;2-[[3-[(3R)-3-aminopiperidin-1-yl]-1-oxo-5,6,7,8-tetrahydro-4aH-pyrido[1,2-c]pyrimidin-2-yl]methyl]benzonitrile;2-[[3-[(3R)-3-aminopiperidin-1-yl]-1-oxo-6,7,8,9-tetrahydropyridazino[1,2-a][1,2,4]triazin-2-yl]methyl]benzonitrile with MolForge

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Related Compounds

2-[(1-oxo-3-piperidin-1-yl-5,6,7,8-tetrahydro-4aH-pyrido[1,2-c]pyrimidin-2-yl)methyl]benzonitrile
CID 143251525
2-[(1-oxo-3-piperidin-1-yl-7,8-dihydro-6H-pyrazolo[1,2-a][1,2,4]triazin-2-yl)methyl]benzonitrile
CID 143251522
2-[[3-(3-aminopiperidin-1-yl)-1-oxo-[1,2,4]triazino[1,2-a][1,2,4]triazin-2-yl]methyl]benzonitrile
CID 66856510
2-[[6-(3-aminopiperidin-1-yl)-3-methyl-2-methylidene-4H-pyrimidin-1-yl]methyl]benzonitrile
CID 126639882
2-[[2-(3-aminopiperidin-1-yl)-4-oxo-4a,5,6,7-tetrahydropyrrolo[2,1-f][1,2,4]triazin-3-yl]methyl]benzonitrile
CID 67122501
2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile
CID 11487504
2-[[6-(3-aminopiperidin-1-yl)-3-methyl-4-oxo-2H-pyrimidin-1-yl]methyl]benzonitrile;methane
CID 158966488
2-[[2-(3-aminopiperidin-1-yl)-4,5-dimethyl-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 68625482
2-[[2-[(3R)-3-aminopiperidin-1-yl]-4,5-dimethyl-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 11348315
2-[[6-[(3R)-3-aminopiperidin-1-yl]-2-hydroxy-3-methyl-4-oxo-2H-pyrimidin-1-yl]methyl]benzonitrile
CID 163841998
2-[[2-(3-aminopiperidin-1-yl)-5-bromo-4-methyl-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 68623834
2-[[6-(3-aminoazepan-1-yl)-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile;2-[[6-(azepan-3-ylamino)-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile
CID 157341501

Frequently Asked Questions

What is the IUPAC name of 2-[[8-[(3R)-3-aminopiperidin-1-yl]-6-oxo-2,3,4,9a-tetrahydro-1H-pyrazino[1,2-c]pyrimidin-7-yl]methyl]benzonitrile;2-[[3-[(3R)-3-aminopiperidin-1-yl]-1-oxo-7,8-dihydro-6H-pyrazolo[1,2-a][1,2,4]triazin-2-yl]methyl]benzonitrile;2-[[3-[(3R)-3-aminopiperidin-1-yl]-1-oxo-5,6,7,8-tetrahydro-4aH-pyrido[1,2-c]pyrimidin-2-yl]methyl]benzonitrile;2-[[3-[(3R)-3-aminopiperidin-1-yl]-1-oxo-6,7,8,9-tetrahydropyridazino[1,2-a][1,2,4]triazin-2-yl]methyl]benzonitrile?
The IUPAC name of 2-[[8-[(3R)-3-aminopiperidin-1-yl]-6-oxo-2,3,4,9a-tetrahydro-1H-pyrazino[1,2-c]pyrimidin-7-yl]methyl]benzonitrile;2-[[3-[(3R)-3-aminopiperidin-1-yl]-1-oxo-7,8-dihydro-6H-pyrazolo[1,2-a][1,2,4]triazin-2-yl]methyl]benzonitrile;2-[[3-[(3R)-3-aminopiperidin-1-yl]-1-oxo-5,6,7,8-tetrahydro-4aH-pyrido[1,2-c]pyrimidin-2-yl]methyl]benzonitrile;2-[[3-[(3R)-3-aminopiperidin-1-yl]-1-oxo-6,7,8,9-tetrahydropyridazino[1,2-a][1,2,4]triazin-2-yl]methyl]benzonitrile (CID 162028929) is 2-[[8-[(3R)-3-aminopiperidin-1-yl]-6-oxo-2,3,4,9a-tetrahydro-1H-pyrazino[1,2-c]pyrimidin-7-yl]methyl]benzonitrile;2-[[3-[(3R)-3-aminopiperidin-1-yl]-1-oxo-7,8-dihydro-6H-pyrazolo[1,2-a][1,2,4]triazin-2-yl]methyl]benzonitrile;2-[[3-[(3R)-3-aminopiperidin-1-yl]-1-oxo-5,6,7,8-tetrahydro-4aH-pyrido[1,2-c]pyrimidin-2-yl]methyl]benzonitrile;2-[[3-[(3R)-3-aminopiperidin-1-yl]-1-oxo-6,7,8,9-tetrahydropyridazino[1,2-a][1,2,4]triazin-2-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[8-[(3R)-3-aminopiperidin-1-yl]-6-oxo-2,3,4,9a-tetrahydro-1H-pyrazino[1,2-c]pyrimidin-7-yl]methyl]benzonitrile;2-[[3-[(3R)-3-aminopiperidin-1-yl]-1-oxo-7,8-dihydro-6H-pyrazolo[1,2-a][1,2,4]triazin-2-yl]methyl]benzonitrile;2-[[3-[(3R)-3-aminopiperidin-1-yl]-1-oxo-5,6,7,8-tetrahydro-4aH-pyrido[1,2-c]pyrimidin-2-yl]methyl]benzonitrile;2-[[3-[(3R)-3-aminopiperidin-1-yl]-1-oxo-6,7,8,9-tetrahydropyridazino[1,2-a][1,2,4]triazin-2-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[8-[(3R)-3-aminopiperidin-1-yl]-6-oxo-2,3,4,9a-tetrahydro-1H-pyrazino[1,2-c]pyrimidin-7-yl]methyl]benzonitrile;2-[[3-[(3R)-3-aminopiperidin-1-yl]-1-oxo-7,8-dihydro-6H-pyrazolo[1,2-a][1,2,4]triazin-2-yl]methyl]benzonitrile;2-[[3-[(3R)-3-aminopiperidin-1-yl]-1-oxo-5,6,7,8-tetrahydro-4aH-pyrido[1,2-c]pyrimidin-2-yl]methyl]benzonitrile;2-[[3-[(3R)-3-aminopiperidin-1-yl]-1-oxo-6,7,8,9-tetrahydropyridazino[1,2-a][1,2,4]triazin-2-yl]methyl]benzonitrile is N#Cc1ccccc1CN1C(=O)N2CCCCC2C=C1N1CCC[C@@H](N)C1.N#Cc1ccccc1CN1C(=O)N2CCCCN2C=C1N1CCC[C@@H](N)C1.N#Cc1ccccc1CN1C(=O)N2CCCN2C=C1N1CCC[C@@H](N)C1.N#Cc1ccccc1CN1C(=O)N2CCNCC2C=C1N1CCC[C@@H](N)C1.
What is the InChIKey of 2-[[8-[(3R)-3-aminopiperidin-1-yl]-6-oxo-2,3,4,9a-tetrahydro-1H-pyrazino[1,2-c]pyrimidin-7-yl]methyl]benzonitrile;2-[[3-[(3R)-3-aminopiperidin-1-yl]-1-oxo-7,8-dihydro-6H-pyrazolo[1,2-a][1,2,4]triazin-2-yl]methyl]benzonitrile;2-[[3-[(3R)-3-aminopiperidin-1-yl]-1-oxo-5,6,7,8-tetrahydro-4aH-pyrido[1,2-c]pyrimidin-2-yl]methyl]benzonitrile;2-[[3-[(3R)-3-aminopiperidin-1-yl]-1-oxo-6,7,8,9-tetrahydropyridazino[1,2-a][1,2,4]triazin-2-yl]methyl]benzonitrile?
The InChIKey is YVTMEPMYAKEHJL-PWTKMMLHSA-N. The full InChI is InChI=1S/C21H27N5O.2C20H26N6O.C19H24N6O/c22-13-16-6-1-2-7-17(16)14-26-20(24-10-5-8-18(23)15-24)12-19-9-3-4-11-25(19)21(26)27;21-12-16-6-1-2-7-17(16)13-25-19(23-9-5-8-18(22)14-23)15-24-10-3-4-11-26(24)20(25)27;21-11-15-4-1-2-5-16(15)13-26-19(24-8-3-6-17(22)14-24)10-18-12-23-7-9-25(18)20(26)27;20-11-15-5-1-2-6-16(15)12-24-18(22-8-3-7-17(21)13-22)14-23-9-4-10-25(23)19(24)26/h1-2,6-7,12,18-19H,3-5,8-11,14-15,23H2;1-2,6-7,15,18H,3-5,8-11,13-14,22H2;1-2,4-5,10,17-18,23H,3,6-9,12-14,22H2;1-2,5-6,14,17H,3-4,7-10,12-13,21H2/t18-,19?;18-;17-,18?;17-/m1111/s1.
What are the key properties of 2-[[8-[(3R)-3-aminopiperidin-1-yl]-6-oxo-2,3,4,9a-tetrahydro-1H-pyrazino[1,2-c]pyrimidin-7-yl]methyl]benzonitrile;2-[[3-[(3R)-3-aminopiperidin-1-yl]-1-oxo-7,8-dihydro-6H-pyrazolo[1,2-a][1,2,4]triazin-2-yl]methyl]benzonitrile;2-[[3-[(3R)-3-aminopiperidin-1-yl]-1-oxo-5,6,7,8-tetrahydro-4aH-pyrido[1,2-c]pyrimidin-2-yl]methyl]benzonitrile;2-[[3-[(3R)-3-aminopiperidin-1-yl]-1-oxo-6,7,8,9-tetrahydropyridazino[1,2-a][1,2,4]triazin-2-yl]methyl]benzonitrile?
2-[[8-[(3R)-3-aminopiperidin-1-yl]-6-oxo-2,3,4,9a-tetrahydro-1H-pyrazino[1,2-c]pyrimidin-7-yl]methyl]benzonitrile;2-[[3-[(3R)-3-aminopiperidin-1-yl]-1-oxo-7,8-dihydro-6H-pyrazolo[1,2-a][1,2,4]triazin-2-yl]methyl]benzonitrile;2-[[3-[(3R)-3-aminopiperidin-1-yl]-1-oxo-5,6,7,8-tetrahydro-4aH-pyrido[1,2-c]pyrimidin-2-yl]methyl]benzonitrile;2-[[3-[(3R)-3-aminopiperidin-1-yl]-1-oxo-6,7,8,9-tetrahydropyridazino[1,2-a][1,2,4]triazin-2-yl]methyl]benzonitrile has a molecular weight of 1450.86 g/mol, XLogP of 7.31, 12 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-[(3R)-3-aminopiperidin-1-yl]-6-oxo-2,3,4,9a-tetrahydro-1H-pyrazino[1,2-c]pyrimidin-7-yl]methyl]benzonitrile;2-[[3-[(3R)-3-aminopiperidin-1-yl]-1-oxo-7,8-dihydro-6H-pyrazolo[1,2-a][1,2,4]triazin-2-yl]methyl]benzonitrile;2-[[3-[(3R)-3-aminopiperidin-1-yl]-1-oxo-5,6,7,8-tetrahydro-4aH-pyrido[1,2-c]pyrimidin-2-yl]methyl]benzonitrile;2-[[3-[(3R)-3-aminopiperidin-1-yl]-1-oxo-6,7,8,9-tetrahydropyridazino[1,2-a][1,2,4]triazin-2-yl]methyl]benzonitrile is sourced from PubChem (CID 162028929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).