bis(2-[[(2R)-1-aminobutan-2-yl]amino]-4-(3-pyrazol-1-ylanilino)pyrimidine-5-carboxamide);2-methylsulfanyl-4-(3-pyrazol-1-ylanilino)pyrimidine-5-carboxamide

C51H58N22O3S — CID 159942569

IUPACbis(2-[[(2R)-1-aminobutan-2-yl]amino]-4-(3-pyrazol-1-ylanilino)pyrimidine-5-carboxamide);2-methylsulfanyl-4-(3-pyrazol-1-ylanilino)pyrimidine-5-carboxamide
SMILESCC[C@H](CN)Nc1ncc(C(N)=O)c(Nc2cccc(-n3cccn3)c2)n1.CC[C@H](CN)Nc1ncc(C(N)=O)c(Nc2cccc(-n3cccn3)c2)n1.CSc1ncc(C(N)=O)c(Nc2cccc(-n3cccn3)c2)n1
InChIInChI=1S/2C18H22N8O.C15H14N6OS/c2*1-2-12(10-19)24-18-21-11-15(16(20)27)17(25-18)23-13-5-3-6-14(9-13)26-8-4-7-22-26;1-23-15-17-9-12(13(16)22)14(20-15)19-10-4-2-5-11(8-10)21-7-3-6-18-21/h2*3-9,11-12H,2,10,19H2,1H3,(H2,20,27)(H2,21,23,24,25);2-9H,1H3,(H2,16,22)(H,17,19,20)/t2*12-;/m11./s1
InChIKeyOBBKLNNYIZIYBU-IUWNWRFPSA-N
MW1059.24 g/mol
LogP5.53
Rot. Bonds21

About bis(2-[[(2R)-1-aminobutan-2-yl]amino]-4-(3-pyrazol-1-ylanilino)pyrimidine-5-carboxamide);2-methylsulfanyl-4-(3-pyrazol-1-ylanilino)pyrimidine-5-carboxamide

bis(2-[[(2R)-1-aminobutan-2-yl]amino]-4-(3-pyrazol-1-ylanilino)pyrimidine-5-carboxamide);2-methylsulfanyl-4-(3-pyrazol-1-ylanilino)pyrimidine-5-carboxamide (PubChem CID 159942569) has the molecular formula C51H58N22O3S and a molecular weight of 1059.24 g/mol. Its IUPAC name is bis(2-[[(2R)-1-aminobutan-2-yl]amino]-4-(3-pyrazol-1-ylanilino)pyrimidine-5-carboxamide);2-methylsulfanyl-4-(3-pyrazol-1-ylanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Namebis(2-[[(2R)-1-aminobutan-2-yl]amino]-4-(3-pyrazol-1-ylanilino)pyrimidine-5-carboxamide);2-methylsulfanyl-4-(3-pyrazol-1-ylanilino)pyrimidine-5-carboxamide
PubChem CID159942569
Molecular FormulaC51H58N22O3S
Molecular Weight1059.24 g/mol
Exact Mass1058.48
IUPAC Namebis(2-[[(2R)-1-aminobutan-2-yl]amino]-4-(3-pyrazol-1-ylanilino)pyrimidine-5-carboxamide);2-methylsulfanyl-4-(3-pyrazol-1-ylanilino)pyrimidine-5-carboxamide
SMILESCC[C@H](CN)Nc1ncc(C(N)=O)c(Nc2cccc(-n3cccn3)c2)n1.CC[C@H](CN)Nc1ncc(C(N)=O)c(Nc2cccc(-n3cccn3)c2)n1.CSc1ncc(C(N)=O)c(Nc2cccc(-n3cccn3)c2)n1
InChIInChI=1S/2C18H22N8O.C15H14N6OS/c2*1-2-12(10-19)24-18-21-11-15(16(20)27)17(25-18)23-13-5-3-6-14(9-13)26-8-4-7-22-26;1-23-15-17-9-12(13(16)22)14(20-15)19-10-4-2-5-11(8-10)21-7-3-6-18-21/h2*3-9,11-12H,2,10,19H2,1H3,(H2,20,27)(H2,21,23,24,25);2-9H,1H3,(H2,16,22)(H,17,19,20)/t2*12-;/m11./s1
InChIKeyOBBKLNNYIZIYBU-IUWNWRFPSA-N
XLogP5.53
TPSA372.26 Ų
H-Bond Donors10
H-Bond Acceptors23
Rotatable Bonds21
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001059.24
LogP ≤ 55.53
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1023

Analyze bis(2-[[(2R)-1-aminobutan-2-yl]amino]-4-(3-pyrazol-1-ylanilino)pyrimidine-5-carboxamide);2-methylsulfanyl-4-(3-pyrazol-1-ylanilino)pyrimidine-5-carboxamide with MolForge

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Related Compounds

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CID 134184624
US9579320, Example 31
CID 44518996
US9579320, Example 471
CID 57472115
US11344549, Example 109
CID 165112315
2-[[(1S,2S)-2-amino-3,3-difluorocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1S,2S)-2-amino-3,3-difluorocyclohexyl]carbamate;methane;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;trans-(1S,2S)-3,3-difluorocyclohexane-1,2-diamine
CID 159712646
1-(2-fluorophenyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 55609068
1-(4-fluorophenyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 55609132
2-Methylsulfanyl-4-(3-pyrazol-1-ylanilino)pyrimidine-5-carboxamide
CID 59199892
2-(1-Aminobutan-2-ylamino)-4-(3-pyrazol-1-ylanilino)pyrimidine-5-carboxamide
CID 67001953
2-[(1-Ethylpyrrolidin-3-yl)amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
CID 89588137
2-[[(3R)-1-ethylpyrrolidin-3-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
CID 89588139
2-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-4-[3,5-di(pyrazol-1-yl)anilino]pyrimidine-5-carboxamide
CID 89588992

Frequently Asked Questions

What is the IUPAC name of bis(2-[[(2R)-1-aminobutan-2-yl]amino]-4-(3-pyrazol-1-ylanilino)pyrimidine-5-carboxamide);2-methylsulfanyl-4-(3-pyrazol-1-ylanilino)pyrimidine-5-carboxamide?
The IUPAC name of bis(2-[[(2R)-1-aminobutan-2-yl]amino]-4-(3-pyrazol-1-ylanilino)pyrimidine-5-carboxamide);2-methylsulfanyl-4-(3-pyrazol-1-ylanilino)pyrimidine-5-carboxamide (CID 159942569) is bis(2-[[(2R)-1-aminobutan-2-yl]amino]-4-(3-pyrazol-1-ylanilino)pyrimidine-5-carboxamide);2-methylsulfanyl-4-(3-pyrazol-1-ylanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for bis(2-[[(2R)-1-aminobutan-2-yl]amino]-4-(3-pyrazol-1-ylanilino)pyrimidine-5-carboxamide);2-methylsulfanyl-4-(3-pyrazol-1-ylanilino)pyrimidine-5-carboxamide?
The canonical SMILES for bis(2-[[(2R)-1-aminobutan-2-yl]amino]-4-(3-pyrazol-1-ylanilino)pyrimidine-5-carboxamide);2-methylsulfanyl-4-(3-pyrazol-1-ylanilino)pyrimidine-5-carboxamide is CC[C@H](CN)Nc1ncc(C(N)=O)c(Nc2cccc(-n3cccn3)c2)n1.CC[C@H](CN)Nc1ncc(C(N)=O)c(Nc2cccc(-n3cccn3)c2)n1.CSc1ncc(C(N)=O)c(Nc2cccc(-n3cccn3)c2)n1.
What is the InChIKey of bis(2-[[(2R)-1-aminobutan-2-yl]amino]-4-(3-pyrazol-1-ylanilino)pyrimidine-5-carboxamide);2-methylsulfanyl-4-(3-pyrazol-1-ylanilino)pyrimidine-5-carboxamide?
The InChIKey is OBBKLNNYIZIYBU-IUWNWRFPSA-N. The full InChI is InChI=1S/2C18H22N8O.C15H14N6OS/c2*1-2-12(10-19)24-18-21-11-15(16(20)27)17(25-18)23-13-5-3-6-14(9-13)26-8-4-7-22-26;1-23-15-17-9-12(13(16)22)14(20-15)19-10-4-2-5-11(8-10)21-7-3-6-18-21/h2*3-9,11-12H,2,10,19H2,1H3,(H2,20,27)(H2,21,23,24,25);2-9H,1H3,(H2,16,22)(H,17,19,20)/t2*12-;/m11./s1.
What are the key properties of bis(2-[[(2R)-1-aminobutan-2-yl]amino]-4-(3-pyrazol-1-ylanilino)pyrimidine-5-carboxamide);2-methylsulfanyl-4-(3-pyrazol-1-ylanilino)pyrimidine-5-carboxamide?
bis(2-[[(2R)-1-aminobutan-2-yl]amino]-4-(3-pyrazol-1-ylanilino)pyrimidine-5-carboxamide);2-methylsulfanyl-4-(3-pyrazol-1-ylanilino)pyrimidine-5-carboxamide has a molecular weight of 1059.24 g/mol, XLogP of 5.53, 21 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[[(2R)-1-aminobutan-2-yl]amino]-4-(3-pyrazol-1-ylanilino)pyrimidine-5-carboxamide);2-methylsulfanyl-4-(3-pyrazol-1-ylanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 159942569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).