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

C17H21N9O — CID 59199598

IUPAC2-[[(2R)-1-aminobutan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
SMILESCC[C@H](CN)Nc1ncc(C(N)=O)c(Nc2cccc(-n3nccn3)c2)n1
InChIInChI=1S/C17H21N9O/c1-2-11(9-18)24-17-20-10-14(15(19)27)16(25-17)23-12-4-3-5-13(8-12)26-21-6-7-22-26/h3-8,10-11H,2,9,18H2,1H3,(H2,19,27)(H2,20,23,24,25)/t11-/m1/s1
InChIKeyYIBVQARAOHNRQK-LLVKDONJSA-N
MW367.42 g/mol
LogP1.05
Rot. Bonds8

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

2-[[(2R)-1-aminobutan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide (PubChem CID 59199598) has the molecular formula C17H21N9O and a molecular weight of 367.42 g/mol. Its IUPAC name is 2-[[(2R)-1-aminobutan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[(2R)-1-aminobutan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
PubChem CID59199598
Molecular FormulaC17H21N9O
Molecular Weight367.42 g/mol
Exact Mass367.19
IUPAC Name2-[[(2R)-1-aminobutan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
SMILESCC[C@H](CN)Nc1ncc(C(N)=O)c(Nc2cccc(-n3nccn3)c2)n1
InChIInChI=1S/C17H21N9O/c1-2-11(9-18)24-17-20-10-14(15(19)27)16(25-17)23-12-4-3-5-13(8-12)26-21-6-7-22-26/h3-8,10-11H,2,9,18H2,1H3,(H2,19,27)(H2,20,23,24,25)/t11-/m1/s1
InChIKeyYIBVQARAOHNRQK-LLVKDONJSA-N
XLogP1.05
TPSA149.66 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 51.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-1-aminobutan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[[(2R)-1-aminobutan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide (CID 59199598) is 2-[[(2R)-1-aminobutan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[(2R)-1-aminobutan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[[(2R)-1-aminobutan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide is CC[C@H](CN)Nc1ncc(C(N)=O)c(Nc2cccc(-n3nccn3)c2)n1.
What is the InChIKey of 2-[[(2R)-1-aminobutan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide?
The InChIKey is YIBVQARAOHNRQK-LLVKDONJSA-N. The full InChI is InChI=1S/C17H21N9O/c1-2-11(9-18)24-17-20-10-14(15(19)27)16(25-17)23-12-4-3-5-13(8-12)26-21-6-7-22-26/h3-8,10-11H,2,9,18H2,1H3,(H2,19,27)(H2,20,23,24,25)/t11-/m1/s1.
What are the key properties of 2-[[(2R)-1-aminobutan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide?
2-[[(2R)-1-aminobutan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide has a molecular weight of 367.42 g/mol, XLogP of 1.05, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-1-aminobutan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 59199598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).