N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]-1,3-benzothiazole-2-carboxamide

C19H17N7OS — CID 122314294

IUPACN-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]-1,3-benzothiazole-2-carboxamide
SMILESO=C(NCCNc1cc(Nc2ccccn2)ncn1)c1nc2ccccc2s1
InChIInChI=1S/C19H17N7OS/c27-18(19-25-13-5-1-2-6-14(13)28-19)22-10-9-21-16-11-17(24-12-23-16)26-15-7-3-4-8-20-15/h1-8,11-12H,9-10H2,(H,22,27)(H2,20,21,23,24,26)
InChIKeyANPAFSOBRKEGAX-UHFFFAOYSA-N
MW391.46 g/mol
LogP3.07
Rot. Bonds7

About N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]-1,3-benzothiazole-2-carboxamide

N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]-1,3-benzothiazole-2-carboxamide (PubChem CID 122314294) has the molecular formula C19H17N7OS and a molecular weight of 391.46 g/mol. Its IUPAC name is N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]-1,3-benzothiazole-2-carboxamide
PubChem CID122314294
Molecular FormulaC19H17N7OS
Molecular Weight391.46 g/mol
Exact Mass391.12
IUPAC NameN-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]-1,3-benzothiazole-2-carboxamide
SMILESO=C(NCCNc1cc(Nc2ccccn2)ncn1)c1nc2ccccc2s1
InChIInChI=1S/C19H17N7OS/c27-18(19-25-13-5-1-2-6-14(13)28-19)22-10-9-21-16-11-17(24-12-23-16)26-15-7-3-4-8-20-15/h1-8,11-12H,9-10H2,(H,22,27)(H2,20,21,23,24,26)
InChIKeyANPAFSOBRKEGAX-UHFFFAOYSA-N
XLogP3.07
TPSA104.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]quinoline-2-carboxamide
CID 122314258
N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]quinoxaline-6-carboxamide
CID 122314374
N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]-1-benzofuran-2-carboxamide
CID 122314281
2,2-diphenyl-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]acetamide
CID 122314152
N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]butanamide
CID 122314104
N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]-4-pyrrol-1-ylbenzamide
CID 122314351
2-oxo-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]chromene-3-carboxamide
CID 122314157
2-phenyl-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]butanamide
CID 71800128
2-chloro-4-fluoro-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]benzamide
CID 71800122
N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-1,3-benzothiazole-2-carboxamide
CID 122317189
N-[2-(pyrazine-2-carbonylamino)ethyl]-1,3-benzothiazole-2-carboxamide
CID 30370261
3-cyclohexyl-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]propanamide
CID 122314111

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]-1,3-benzothiazole-2-carboxamide?
The IUPAC name of N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]-1,3-benzothiazole-2-carboxamide (CID 122314294) is N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]-1,3-benzothiazole-2-carboxamide is O=C(NCCNc1cc(Nc2ccccn2)ncn1)c1nc2ccccc2s1.
What is the InChIKey of N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]-1,3-benzothiazole-2-carboxamide?
The InChIKey is ANPAFSOBRKEGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N7OS/c27-18(19-25-13-5-1-2-6-14(13)28-19)22-10-9-21-16-11-17(24-12-23-16)26-15-7-3-4-8-20-15/h1-8,11-12H,9-10H2,(H,22,27)(H2,20,21,23,24,26).
What are the key properties of N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]-1,3-benzothiazole-2-carboxamide?
N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]-1,3-benzothiazole-2-carboxamide has a molecular weight of 391.46 g/mol, XLogP of 3.07, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 122314294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).