2-(5-amino-2-chloro-4-pyridinyl)-3-[[5-(1,3-thiazol-4-yl)pyrimidin-2-yl]amino]benzamide

C19H14ClN7OS — CID 174175037

IUPAC2-(5-amino-2-chloro-4-pyridinyl)-3-[[5-(1,3-thiazol-4-yl)pyrimidin-2-yl]amino]benzamide
SMILESNC(=O)c1cccc(Nc2ncc(-c3cscn3)cn2)c1-c1cc(Cl)ncc1N
InChIInChI=1S/C19H14ClN7OS/c20-16-4-12(13(21)7-23-16)17-11(18(22)28)2-1-3-14(17)27-19-24-5-10(6-25-19)15-8-29-9-26-15/h1-9H,21H2,(H2,22,28)(H,24,25,27)
InChIKeyFBXPFENLGNECMN-UHFFFAOYSA-N
MW423.89 g/mol
LogP3.74
Rot. Bonds5

About 2-(5-amino-2-chloro-4-pyridinyl)-3-[[5-(1,3-thiazol-4-yl)pyrimidin-2-yl]amino]benzamide

2-(5-amino-2-chloro-4-pyridinyl)-3-[[5-(1,3-thiazol-4-yl)pyrimidin-2-yl]amino]benzamide (PubChem CID 174175037) has the molecular formula C19H14ClN7OS and a molecular weight of 423.89 g/mol. Its IUPAC name is 2-(5-amino-2-chloro-4-pyridinyl)-3-[[5-(1,3-thiazol-4-yl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name2-(5-amino-2-chloro-4-pyridinyl)-3-[[5-(1,3-thiazol-4-yl)pyrimidin-2-yl]amino]benzamide
PubChem CID174175037
Molecular FormulaC19H14ClN7OS
Molecular Weight423.89 g/mol
Exact Mass423.07
IUPAC Name2-(5-amino-2-chloro-4-pyridinyl)-3-[[5-(1,3-thiazol-4-yl)pyrimidin-2-yl]amino]benzamide
SMILESNC(=O)c1cccc(Nc2ncc(-c3cscn3)cn2)c1-c1cc(Cl)ncc1N
InChIInChI=1S/C19H14ClN7OS/c20-16-4-12(13(21)7-23-16)17-11(18(22)28)2-1-3-14(17)27-19-24-5-10(6-25-19)15-8-29-9-26-15/h1-9H,21H2,(H2,22,28)(H,24,25,27)
InChIKeyFBXPFENLGNECMN-UHFFFAOYSA-N
XLogP3.74
TPSA132.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.89
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-2-chloro-4-pyridinyl)-3-[[5-(1,3-thiazol-4-yl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 2-(5-amino-2-chloro-4-pyridinyl)-3-[[5-(1,3-thiazol-4-yl)pyrimidin-2-yl]amino]benzamide (CID 174175037) is 2-(5-amino-2-chloro-4-pyridinyl)-3-[[5-(1,3-thiazol-4-yl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 2-(5-amino-2-chloro-4-pyridinyl)-3-[[5-(1,3-thiazol-4-yl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 2-(5-amino-2-chloro-4-pyridinyl)-3-[[5-(1,3-thiazol-4-yl)pyrimidin-2-yl]amino]benzamide is NC(=O)c1cccc(Nc2ncc(-c3cscn3)cn2)c1-c1cc(Cl)ncc1N.
What is the InChIKey of 2-(5-amino-2-chloro-4-pyridinyl)-3-[[5-(1,3-thiazol-4-yl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is FBXPFENLGNECMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN7OS/c20-16-4-12(13(21)7-23-16)17-11(18(22)28)2-1-3-14(17)27-19-24-5-10(6-25-19)15-8-29-9-26-15/h1-9H,21H2,(H2,22,28)(H,24,25,27).
What are the key properties of 2-(5-amino-2-chloro-4-pyridinyl)-3-[[5-(1,3-thiazol-4-yl)pyrimidin-2-yl]amino]benzamide?
2-(5-amino-2-chloro-4-pyridinyl)-3-[[5-(1,3-thiazol-4-yl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 423.89 g/mol, XLogP of 3.74, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-2-chloro-4-pyridinyl)-3-[[5-(1,3-thiazol-4-yl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 174175037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).