2-[[(2R)-1-amino-3-methylbutan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide

C18H23N9O — CID 59199580

IUPAC2-[[(2R)-1-amino-3-methylbutan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
SMILESCC(C)[C@H](CN)Nc1ncc(C(N)=O)c(Nc2cccc(-n3nccn3)c2)n1
InChIInChI=1S/C18H23N9O/c1-11(2)15(9-19)25-18-21-10-14(16(20)28)17(26-18)24-12-4-3-5-13(8-12)27-22-6-7-23-27/h3-8,10-11,15H,9,19H2,1-2H3,(H2,20,28)(H2,21,24,25,26)/t15-/m0/s1
InChIKeyPPUHIHGKJAJBQH-HNNXBMFYSA-N
MW381.44 g/mol
LogP1.29
Rot. Bonds8

About 2-[[(2R)-1-amino-3-methylbutan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide

2-[[(2R)-1-amino-3-methylbutan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide (PubChem CID 59199580) has the molecular formula C18H23N9O and a molecular weight of 381.44 g/mol. Its IUPAC name is 2-[[(2R)-1-amino-3-methylbutan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[(2R)-1-amino-3-methylbutan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
PubChem CID59199580
Molecular FormulaC18H23N9O
Molecular Weight381.44 g/mol
Exact Mass381.20
IUPAC Name2-[[(2R)-1-amino-3-methylbutan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
SMILESCC(C)[C@H](CN)Nc1ncc(C(N)=O)c(Nc2cccc(-n3nccn3)c2)n1
InChIInChI=1S/C18H23N9O/c1-11(2)15(9-19)25-18-21-10-14(16(20)28)17(26-18)24-12-4-3-5-13(8-12)27-22-6-7-23-27/h3-8,10-11,15H,9,19H2,1-2H3,(H2,20,28)(H2,21,24,25,26)/t15-/m0/s1
InChIKeyPPUHIHGKJAJBQH-HNNXBMFYSA-N
XLogP1.29
TPSA149.66 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 51.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-1-amino-3-methylbutan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[[(2R)-1-amino-3-methylbutan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide (CID 59199580) is 2-[[(2R)-1-amino-3-methylbutan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[(2R)-1-amino-3-methylbutan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[[(2R)-1-amino-3-methylbutan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide is CC(C)[C@H](CN)Nc1ncc(C(N)=O)c(Nc2cccc(-n3nccn3)c2)n1.
What is the InChIKey of 2-[[(2R)-1-amino-3-methylbutan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide?
The InChIKey is PPUHIHGKJAJBQH-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H23N9O/c1-11(2)15(9-19)25-18-21-10-14(16(20)28)17(26-18)24-12-4-3-5-13(8-12)27-22-6-7-23-27/h3-8,10-11,15H,9,19H2,1-2H3,(H2,20,28)(H2,21,24,25,26)/t15-/m0/s1.
What are the key properties of 2-[[(2R)-1-amino-3-methylbutan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide?
2-[[(2R)-1-amino-3-methylbutan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide has a molecular weight of 381.44 g/mol, XLogP of 1.29, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-1-amino-3-methylbutan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 59199580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).