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

C18H22N8O — CID 57472115

IUPAC2-[[(2R)-1-aminobutan-2-yl]amino]-4-(3-pyrazol-1-ylanilino)pyrimidine-5-carboxamide
SMILESCC[C@H](CN)Nc1ncc(C(N)=O)c(Nc2cccc(-n3cccn3)c2)n1
InChIInChI=1S/C18H22N8O/c1-2-12(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/h3-9,11-12H,2,10,19H2,1H3,(H2,20,27)(H2,21,23,24,25)/t12-/m1/s1
InChIKeyOGTMHQWGWSHHNZ-GFCCVEGCSA-N
MW366.43 g/mol
LogP1.65
Rot. Bonds8

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

2-[[(2R)-1-aminobutan-2-yl]amino]-4-(3-pyrazol-1-ylanilino)pyrimidine-5-carboxamide (PubChem CID 57472115) has the molecular formula C18H22N8O and a molecular weight of 366.43 g/mol. Its IUPAC name is 2-[[(2R)-1-aminobutan-2-yl]amino]-4-(3-pyrazol-1-ylanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[(2R)-1-aminobutan-2-yl]amino]-4-(3-pyrazol-1-ylanilino)pyrimidine-5-carboxamide
PubChem CID57472115
Molecular FormulaC18H22N8O
Molecular Weight366.43 g/mol
Exact Mass366.19
IUPAC Name2-[[(2R)-1-aminobutan-2-yl]amino]-4-(3-pyrazol-1-ylanilino)pyrimidine-5-carboxamide
SMILESCC[C@H](CN)Nc1ncc(C(N)=O)c(Nc2cccc(-n3cccn3)c2)n1
InChIInChI=1S/C18H22N8O/c1-2-12(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/h3-9,11-12H,2,10,19H2,1H3,(H2,20,27)(H2,21,23,24,25)/t12-/m1/s1
InChIKeyOGTMHQWGWSHHNZ-GFCCVEGCSA-N
XLogP1.65
TPSA136.77 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 51.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-1-aminobutan-2-yl]amino]-4-(3-pyrazol-1-ylanilino)pyrimidine-5-carboxamide?
The IUPAC name of 2-[[(2R)-1-aminobutan-2-yl]amino]-4-(3-pyrazol-1-ylanilino)pyrimidine-5-carboxamide (CID 57472115) is 2-[[(2R)-1-aminobutan-2-yl]amino]-4-(3-pyrazol-1-ylanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[(2R)-1-aminobutan-2-yl]amino]-4-(3-pyrazol-1-ylanilino)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[[(2R)-1-aminobutan-2-yl]amino]-4-(3-pyrazol-1-ylanilino)pyrimidine-5-carboxamide is CC[C@H](CN)Nc1ncc(C(N)=O)c(Nc2cccc(-n3cccn3)c2)n1.
What is the InChIKey of 2-[[(2R)-1-aminobutan-2-yl]amino]-4-(3-pyrazol-1-ylanilino)pyrimidine-5-carboxamide?
The InChIKey is OGTMHQWGWSHHNZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H22N8O/c1-2-12(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/h3-9,11-12H,2,10,19H2,1H3,(H2,20,27)(H2,21,23,24,25)/t12-/m1/s1.
What are the key properties of 2-[[(2R)-1-aminobutan-2-yl]amino]-4-(3-pyrazol-1-ylanilino)pyrimidine-5-carboxamide?
2-[[(2R)-1-aminobutan-2-yl]amino]-4-(3-pyrazol-1-ylanilino)pyrimidine-5-carboxamide has a molecular weight of 366.43 g/mol, XLogP of 1.65, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-1-aminobutan-2-yl]amino]-4-(3-pyrazol-1-ylanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 57472115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).