2-[[2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-4-oxothieno[3,2-d]pyrimidine-7-carbonyl]amino]acetic acid

C22H22N6O4S — CID 135236381

IUPAC2-[[2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-4-oxothieno[3,2-d]pyrimidine-7-carbonyl]amino]acetic acid
SMILESN#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2c(C(=O)NCC(=O)O)csc2c1=O
InChIInChI=1S/C22H22N6O4S/c23-8-13-4-1-2-5-14(13)10-28-21(32)19-18(16(12-33-19)20(31)25-9-17(29)30)26-22(28)27-7-3-6-15(24)11-27/h1-2,4-5,12,15H,3,6-7,9-11,24H2,(H,25,31)(H,29,30)/t15-/m1/s1
InChIKeyZUEYFYJNIVZRTM-OAHLLOKOSA-N
MW466.52 g/mol
LogP1.12
Rot. Bonds6

About 2-[[2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-4-oxothieno[3,2-d]pyrimidine-7-carbonyl]amino]acetic acid

2-[[2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-4-oxothieno[3,2-d]pyrimidine-7-carbonyl]amino]acetic acid (PubChem CID 135236381) has the molecular formula C22H22N6O4S and a molecular weight of 466.52 g/mol. Its IUPAC name is 2-[[2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-4-oxothieno[3,2-d]pyrimidine-7-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-4-oxothieno[3,2-d]pyrimidine-7-carbonyl]amino]acetic acid
PubChem CID135236381
Molecular FormulaC22H22N6O4S
Molecular Weight466.52 g/mol
Exact Mass466.14
IUPAC Name2-[[2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-4-oxothieno[3,2-d]pyrimidine-7-carbonyl]amino]acetic acid
SMILESN#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2c(C(=O)NCC(=O)O)csc2c1=O
InChIInChI=1S/C22H22N6O4S/c23-8-13-4-1-2-5-14(13)10-28-21(32)19-18(16(12-33-19)20(31)25-9-17(29)30)26-22(28)27-7-3-6-15(24)11-27/h1-2,4-5,12,15H,3,6-7,9-11,24H2,(H,25,31)(H,29,30)/t15-/m1/s1
InChIKeyZUEYFYJNIVZRTM-OAHLLOKOSA-N
XLogP1.12
TPSA154.34 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-N-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidine-7-carboxamide
CID 71586063
2-[[7-amino-2-(3-aminopiperidin-1-yl)-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile
CID 78122322
2-[[2-(3-aminopiperidin-1-yl)-7-fluoro-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile
CID 78121998
2-[[2-(3-aminopiperidin-1-yl)-4-oxo-7-[[(2-oxooxolan-3-yl)amino]methyl]thieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile
CID 123697510
2-[(3R)-3-aminopiperidin-1-yl]-7-bromo-3-[(2-methylphenyl)methyl]thieno[3,2-d]pyrimidin-4-one
CID 163535688
2-[[2-[(3R)-3-aminopiperidin-1-yl]-4,5-dimethyl-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 11348315
2-[[2-(3-aminopiperidin-1-yl)-4,5-dimethyl-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 68625482
2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-(methylamino)-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile
CID 71585260
2-[[5-(3-aminopiperidin-1-yl)-1-methyl-7-oxotriazolo[4,5-d]pyrimidin-6-yl]methyl]benzonitrile
CID 68638473
2-[[2-(3-aminopiperidin-1-yl)-5-bromo-4-methyl-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 68623834
(2R)-4-[[2-(3-aminopiperidin-1-yl)-3-[(2-cyanophenyl)methyl]-4-oxothieno[3,2-d]pyrimidine-6-carbonyl]amino]-2-ethylbutanoic acid
CID 135236351
2-[[2-(3-aminopiperidin-1-yl)-5-methyl-4-oxoimidazo[4,5-c]pyridin-3-yl]methyl]benzonitrile
CID 21054401

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-4-oxothieno[3,2-d]pyrimidine-7-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-4-oxothieno[3,2-d]pyrimidine-7-carbonyl]amino]acetic acid (CID 135236381) is 2-[[2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-4-oxothieno[3,2-d]pyrimidine-7-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-4-oxothieno[3,2-d]pyrimidine-7-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-4-oxothieno[3,2-d]pyrimidine-7-carbonyl]amino]acetic acid is N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2c(C(=O)NCC(=O)O)csc2c1=O.
What is the InChIKey of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-4-oxothieno[3,2-d]pyrimidine-7-carbonyl]amino]acetic acid?
The InChIKey is ZUEYFYJNIVZRTM-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H22N6O4S/c23-8-13-4-1-2-5-14(13)10-28-21(32)19-18(16(12-33-19)20(31)25-9-17(29)30)26-22(28)27-7-3-6-15(24)11-27/h1-2,4-5,12,15H,3,6-7,9-11,24H2,(H,25,31)(H,29,30)/t15-/m1/s1.
What are the key properties of 2-[[2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-4-oxothieno[3,2-d]pyrimidine-7-carbonyl]amino]acetic acid?
2-[[2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-4-oxothieno[3,2-d]pyrimidine-7-carbonyl]amino]acetic acid has a molecular weight of 466.52 g/mol, XLogP of 1.12, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-4-oxothieno[3,2-d]pyrimidine-7-carbonyl]amino]acetic acid is sourced from PubChem (CID 135236381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).