(3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylic acid

C27H29N7O3S — CID 136508860

IUPAC(3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC[C@@H](Nc2nc(C3CCN(c4ccccn4)CC3)[nH]c(=O)c2-c2nc3ccccc3s2)C1
InChIInChI=1S/C27H29N7O3S/c35-25-22(26-30-19-7-1-2-8-20(19)38-26)24(29-18-6-5-13-34(16-18)27(36)37)31-23(32-25)17-10-14-33(15-11-17)21-9-3-4-12-28-21/h1-4,7-9,12,17-18H,5-6,10-11,13-16H2,(H,36,37)(H2,29,31,32,35)/t18-/m1/s1
InChIKeyZSCNGZJISFQQCV-GOSISDBHSA-N
MW531.64 g/mol
LogP4.38
Rot. Bonds5

About (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylic acid

(3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylic acid (PubChem CID 136508860) has the molecular formula C27H29N7O3S and a molecular weight of 531.64 g/mol. Its IUPAC name is (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylic acid
PubChem CID136508860
Molecular FormulaC27H29N7O3S
Molecular Weight531.64 g/mol
Exact Mass531.21
IUPAC Name(3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC[C@@H](Nc2nc(C3CCN(c4ccccn4)CC3)[nH]c(=O)c2-c2nc3ccccc3s2)C1
InChIInChI=1S/C27H29N7O3S/c35-25-22(26-30-19-7-1-2-8-20(19)38-26)24(29-18-6-5-13-34(16-18)27(36)37)31-23(32-25)17-10-14-33(15-11-17)21-9-3-4-12-28-21/h1-4,7-9,12,17-18H,5-6,10-11,13-16H2,(H,36,37)(H2,29,31,32,35)/t18-/m1/s1
InChIKeyZSCNGZJISFQQCV-GOSISDBHSA-N
XLogP4.38
TPSA127.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.64
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylic acid?
The IUPAC name of (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylic acid (CID 136508860) is (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylic acid is O=C(O)N1CCC[C@@H](Nc2nc(C3CCN(c4ccccn4)CC3)[nH]c(=O)c2-c2nc3ccccc3s2)C1.
What is the InChIKey of (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylic acid?
The InChIKey is ZSCNGZJISFQQCV-GOSISDBHSA-N. The full InChI is InChI=1S/C27H29N7O3S/c35-25-22(26-30-19-7-1-2-8-20(19)38-26)24(29-18-6-5-13-34(16-18)27(36)37)31-23(32-25)17-10-14-33(15-11-17)21-9-3-4-12-28-21/h1-4,7-9,12,17-18H,5-6,10-11,13-16H2,(H,36,37)(H2,29,31,32,35)/t18-/m1/s1.
What are the key properties of (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylic acid?
(3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 531.64 g/mol, XLogP of 4.38, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 136508860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).