5-[[6-[[(2R)-2-hydroxypropoxy]methyl]-1-methylbenzotriazol-4-yl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

C24H30N8O6 — CID 169191527

IUPAC5-[[6-[[(2R)-2-hydroxypropoxy]methyl]-1-methylbenzotriazol-4-yl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESC[C@@H](O)COCc1cc(Nc2cc(N(C)C(=O)OC(C)(C)C)n3ncc(C(=O)O)c3n2)c2nnn(C)c2c1
InChIInChI=1S/C24H30N8O6/c1-13(33)11-37-12-14-7-16(20-17(8-14)31(6)29-28-20)26-18-9-19(30(5)23(36)38-24(2,3)4)32-21(27-18)15(10-25-32)22(34)35/h7-10,13,33H,11-12H2,1-6H3,(H,26,27)(H,34,35)/t13-/m1/s1
InChIKeyQKTCEYVTXPTNSL-CYBMUJFWSA-N
MW526.55 g/mol
LogP2.72
Rot. Bonds8

About 5-[[6-[[(2R)-2-hydroxypropoxy]methyl]-1-methylbenzotriazol-4-yl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

5-[[6-[[(2R)-2-hydroxypropoxy]methyl]-1-methylbenzotriazol-4-yl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 169191527) has the molecular formula C24H30N8O6 and a molecular weight of 526.55 g/mol. Its IUPAC name is 5-[[6-[[(2R)-2-hydroxypropoxy]methyl]-1-methylbenzotriazol-4-yl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name5-[[6-[[(2R)-2-hydroxypropoxy]methyl]-1-methylbenzotriazol-4-yl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
PubChem CID169191527
Molecular FormulaC24H30N8O6
Molecular Weight526.55 g/mol
Exact Mass526.23
IUPAC Name5-[[6-[[(2R)-2-hydroxypropoxy]methyl]-1-methylbenzotriazol-4-yl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESC[C@@H](O)COCc1cc(Nc2cc(N(C)C(=O)OC(C)(C)C)n3ncc(C(=O)O)c3n2)c2nnn(C)c2c1
InChIInChI=1S/C24H30N8O6/c1-13(33)11-37-12-14-7-16(20-17(8-14)31(6)29-28-20)26-18-9-19(30(5)23(36)38-24(2,3)4)32-21(27-18)15(10-25-32)22(34)35/h7-10,13,33H,11-12H2,1-6H3,(H,26,27)(H,34,35)/t13-/m1/s1
InChIKeyQKTCEYVTXPTNSL-CYBMUJFWSA-N
XLogP2.72
TPSA169.23 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.55
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-[[(2R)-2-hydroxypropoxy]methyl]-1-methylbenzotriazol-4-yl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The IUPAC name of 5-[[6-[[(2R)-2-hydroxypropoxy]methyl]-1-methylbenzotriazol-4-yl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 169191527) is 5-[[6-[[(2R)-2-hydroxypropoxy]methyl]-1-methylbenzotriazol-4-yl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 5-[[6-[[(2R)-2-hydroxypropoxy]methyl]-1-methylbenzotriazol-4-yl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for 5-[[6-[[(2R)-2-hydroxypropoxy]methyl]-1-methylbenzotriazol-4-yl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is C[C@@H](O)COCc1cc(Nc2cc(N(C)C(=O)OC(C)(C)C)n3ncc(C(=O)O)c3n2)c2nnn(C)c2c1.
What is the InChIKey of 5-[[6-[[(2R)-2-hydroxypropoxy]methyl]-1-methylbenzotriazol-4-yl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The InChIKey is QKTCEYVTXPTNSL-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H30N8O6/c1-13(33)11-37-12-14-7-16(20-17(8-14)31(6)29-28-20)26-18-9-19(30(5)23(36)38-24(2,3)4)32-21(27-18)15(10-25-32)22(34)35/h7-10,13,33H,11-12H2,1-6H3,(H,26,27)(H,34,35)/t13-/m1/s1.
What are the key properties of 5-[[6-[[(2R)-2-hydroxypropoxy]methyl]-1-methylbenzotriazol-4-yl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
5-[[6-[[(2R)-2-hydroxypropoxy]methyl]-1-methylbenzotriazol-4-yl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 526.55 g/mol, XLogP of 2.72, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-[[(2R)-2-hydroxypropoxy]methyl]-1-methylbenzotriazol-4-yl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 169191527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).