4-(1,3-benzothiazol-7-ylamino)-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide

C24H25N7O2S — CID 58014921

IUPAC4-(1,3-benzothiazol-7-ylamino)-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc2ncsc12
InChIInChI=1S/C24H25N7O2S/c25-22(32)18-14-26-24(30-23(18)29-20-5-3-4-19-21(20)34-15-27-19)28-16-6-8-17(9-7-16)33-13-12-31-10-1-2-11-31/h3-9,14-15H,1-2,10-13H2,(H2,25,32)(H2,26,28,29,30)
InChIKeyOQXLCMMHDDKOGR-UHFFFAOYSA-N
MW475.58 g/mol
LogP4.15
Rot. Bonds9

About 4-(1,3-benzothiazol-7-ylamino)-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide

4-(1,3-benzothiazol-7-ylamino)-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide (PubChem CID 58014921) has the molecular formula C24H25N7O2S and a molecular weight of 475.58 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-7-ylamino)-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(1,3-benzothiazol-7-ylamino)-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide
PubChem CID58014921
Molecular FormulaC24H25N7O2S
Molecular Weight475.58 g/mol
Exact Mass475.18
IUPAC Name4-(1,3-benzothiazol-7-ylamino)-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc2ncsc12
InChIInChI=1S/C24H25N7O2S/c25-22(32)18-14-26-24(30-23(18)29-20-5-3-4-19-21(20)34-15-27-19)28-16-6-8-17(9-7-16)33-13-12-31-10-1-2-11-31/h3-9,14-15H,1-2,10-13H2,(H2,25,32)(H2,26,28,29,30)
InChIKeyOQXLCMMHDDKOGR-UHFFFAOYSA-N
XLogP4.15
TPSA118.29 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.58
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

5-methyl-4-N-naphthalen-1-yl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine
CID 16722731
4-[1H-indol-4-yl(methyl)amino]-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide
CID 91271255
2-[3-acetamido-4-(3-piperidin-1-ylpropoxy)anilino]-4-(2,1,3-benzothiadiazol-4-ylamino)pyrimidine-5-carboxamide
CID 58098748
2-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
CID 67517410
[5-amino-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-triazol-1-yl]-(1,3-benzothiazol-6-yl)methanone
CID 66929578
(2S,3R)-3-[[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 23585180
4-N-[(2-aminophenyl)methyl]-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4,5-triamine
CID 162689433
N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-amine
CID 42623141
5-N-[(2,6-dichlorophenyl)methyl]-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,5-diamine
CID 11851598
4-N-(4-chlorophenyl)-4-N,5-dimethyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine
CID 44815734
5-phenyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-thiazol-2-amine
CID 11772958
4-[(4-anilino-5-carbamoylpyrimidin-2-yl)amino]benzoic acid
CID 143285070

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-7-ylamino)-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide?
The IUPAC name of 4-(1,3-benzothiazol-7-ylamino)-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide (CID 58014921) is 4-(1,3-benzothiazol-7-ylamino)-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(1,3-benzothiazol-7-ylamino)-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-(1,3-benzothiazol-7-ylamino)-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide is NC(=O)c1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc2ncsc12.
What is the InChIKey of 4-(1,3-benzothiazol-7-ylamino)-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide?
The InChIKey is OQXLCMMHDDKOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O2S/c25-22(32)18-14-26-24(30-23(18)29-20-5-3-4-19-21(20)34-15-27-19)28-16-6-8-17(9-7-16)33-13-12-31-10-1-2-11-31/h3-9,14-15H,1-2,10-13H2,(H2,25,32)(H2,26,28,29,30).
What are the key properties of 4-(1,3-benzothiazol-7-ylamino)-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide?
4-(1,3-benzothiazol-7-ylamino)-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide has a molecular weight of 475.58 g/mol, XLogP of 4.15, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-7-ylamino)-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 58014921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).