2-[3-acetamido-4-(3-piperidin-1-ylpropoxy)anilino]-4-(2,1,3-benzothiadiazol-4-ylamino)pyrimidine-5-carboxamide

C27H31N9O3S — CID 58098748

IUPAC2-[3-acetamido-4-(3-piperidin-1-ylpropoxy)anilino]-4-(2,1,3-benzothiadiazol-4-ylamino)pyrimidine-5-carboxamide
SMILESCC(=O)Nc1cc(Nc2ncc(C(N)=O)c(Nc3cccc4nsnc34)n2)ccc1OCCCN1CCCCC1
InChIInChI=1S/C27H31N9O3S/c1-17(37)30-22-15-18(9-10-23(22)39-14-6-13-36-11-3-2-4-12-36)31-27-29-16-19(25(28)38)26(33-27)32-20-7-5-8-21-24(20)35-40-34-21/h5,7-10,15-16H,2-4,6,11-14H2,1H3,(H2,28,38)(H,30,37)(H2,29,31,32,33)
InChIKeyGIRROOFVBBJNFU-UHFFFAOYSA-N
MW561.67 g/mol
LogP4.28
Rot. Bonds11

About 2-[3-acetamido-4-(3-piperidin-1-ylpropoxy)anilino]-4-(2,1,3-benzothiadiazol-4-ylamino)pyrimidine-5-carboxamide

2-[3-acetamido-4-(3-piperidin-1-ylpropoxy)anilino]-4-(2,1,3-benzothiadiazol-4-ylamino)pyrimidine-5-carboxamide (PubChem CID 58098748) has the molecular formula C27H31N9O3S and a molecular weight of 561.67 g/mol. Its IUPAC name is 2-[3-acetamido-4-(3-piperidin-1-ylpropoxy)anilino]-4-(2,1,3-benzothiadiazol-4-ylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[3-acetamido-4-(3-piperidin-1-ylpropoxy)anilino]-4-(2,1,3-benzothiadiazol-4-ylamino)pyrimidine-5-carboxamide
PubChem CID58098748
Molecular FormulaC27H31N9O3S
Molecular Weight561.67 g/mol
Exact Mass561.23
IUPAC Name2-[3-acetamido-4-(3-piperidin-1-ylpropoxy)anilino]-4-(2,1,3-benzothiadiazol-4-ylamino)pyrimidine-5-carboxamide
SMILESCC(=O)Nc1cc(Nc2ncc(C(N)=O)c(Nc3cccc4nsnc34)n2)ccc1OCCCN1CCCCC1
InChIInChI=1S/C27H31N9O3S/c1-17(37)30-22-15-18(9-10-23(22)39-14-6-13-36-11-3-2-4-12-36)31-27-29-16-19(25(28)38)26(33-27)32-20-7-5-8-21-24(20)35-40-34-21/h5,7-10,15-16H,2-4,6,11-14H2,1H3,(H2,28,38)(H,30,37)(H2,29,31,32,33)
InChIKeyGIRROOFVBBJNFU-UHFFFAOYSA-N
XLogP4.28
TPSA160.28 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.67
LogP ≤ 54.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

2-[3-acetamido-4-(2-piperidin-1-ylpropoxy)anilino]-4-[(1-methylindazol-4-yl)amino]pyrimidine-5-carboxamide
CID 66841003
4-(1,3-benzothiazol-7-ylamino)-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide
CID 58014921
[2-acetamido-4-[[5-carbamoyl-4-[[(1R)-1-phenylethyl]amino]pyrimidin-2-yl]amino]phenyl] methanesulfonate
CID 71553524
4-(3-acetamidophenoxy)-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide
CID 69071617
4-(2-ethylanilino)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinoline-3-carboxamide
CID 22170196
4-[2-(dimethylcarbamoyl)phenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide
CID 11215874
4-[2-chloro-4-(diethylcarbamoyl)phenoxy]-N-(2-fluorophenyl)-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide
CID 69066619
[4-[[5-carbamoyl-4-[[(2R)-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]-2-(piperidine-1-carbonyl)phenyl] methanesulfonate
CID 71554573
4-[4-(2-aminoethyl)-2,6-dimethoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide
CID 69069499
4-[1H-indol-4-yl(methyl)amino]-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide
CID 91271255
5-chloro-2-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-N-[2-(methylsulfanylamino)phenyl]pyrimidine-2,4-diamine
CID 143861921
4-[4-(cyclopentylcarbamoyl)-2-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(3-piperidin-1-ylpropoxy)anilino]pyrimidine-5-carboxamide
CID 69066982

Frequently Asked Questions

What is the IUPAC name of 2-[3-acetamido-4-(3-piperidin-1-ylpropoxy)anilino]-4-(2,1,3-benzothiadiazol-4-ylamino)pyrimidine-5-carboxamide?
The IUPAC name of 2-[3-acetamido-4-(3-piperidin-1-ylpropoxy)anilino]-4-(2,1,3-benzothiadiazol-4-ylamino)pyrimidine-5-carboxamide (CID 58098748) is 2-[3-acetamido-4-(3-piperidin-1-ylpropoxy)anilino]-4-(2,1,3-benzothiadiazol-4-ylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[3-acetamido-4-(3-piperidin-1-ylpropoxy)anilino]-4-(2,1,3-benzothiadiazol-4-ylamino)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[3-acetamido-4-(3-piperidin-1-ylpropoxy)anilino]-4-(2,1,3-benzothiadiazol-4-ylamino)pyrimidine-5-carboxamide is CC(=O)Nc1cc(Nc2ncc(C(N)=O)c(Nc3cccc4nsnc34)n2)ccc1OCCCN1CCCCC1.
What is the InChIKey of 2-[3-acetamido-4-(3-piperidin-1-ylpropoxy)anilino]-4-(2,1,3-benzothiadiazol-4-ylamino)pyrimidine-5-carboxamide?
The InChIKey is GIRROOFVBBJNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N9O3S/c1-17(37)30-22-15-18(9-10-23(22)39-14-6-13-36-11-3-2-4-12-36)31-27-29-16-19(25(28)38)26(33-27)32-20-7-5-8-21-24(20)35-40-34-21/h5,7-10,15-16H,2-4,6,11-14H2,1H3,(H2,28,38)(H,30,37)(H2,29,31,32,33).
What are the key properties of 2-[3-acetamido-4-(3-piperidin-1-ylpropoxy)anilino]-4-(2,1,3-benzothiadiazol-4-ylamino)pyrimidine-5-carboxamide?
2-[3-acetamido-4-(3-piperidin-1-ylpropoxy)anilino]-4-(2,1,3-benzothiadiazol-4-ylamino)pyrimidine-5-carboxamide has a molecular weight of 561.67 g/mol, XLogP of 4.28, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-acetamido-4-(3-piperidin-1-ylpropoxy)anilino]-4-(2,1,3-benzothiadiazol-4-ylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 58098748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).