2-chloro-4-[[5-(1-hydroxybutan-2-ylamino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]benzoic acid

C21H30ClN7O3 — CID 68645175

IUPAC2-chloro-4-[[5-(1-hydroxybutan-2-ylamino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]benzoic acid
SMILESCCC(CO)Nc1nc(Nc2ccc(C(=O)O)c(Cl)c2)c2c(n1)N(C(C)C)NN2C(C)C
InChIInChI=1S/C21H30ClN7O3/c1-6-13(10-30)24-21-25-18(23-14-7-8-15(20(31)32)16(22)9-14)17-19(26-21)29(12(4)5)27-28(17)11(2)3/h7-9,11-13,27,30H,6,10H2,1-5H3,(H,31,32)(H2,23,24,25,26)
InChIKeyDSWTZMHHJAMQMI-UHFFFAOYSA-N
MW463.97 g/mol
LogP3.62
Rot. Bonds9

About 2-chloro-4-[[5-(1-hydroxybutan-2-ylamino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]benzoic acid

2-chloro-4-[[5-(1-hydroxybutan-2-ylamino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]benzoic acid (PubChem CID 68645175) has the molecular formula C21H30ClN7O3 and a molecular weight of 463.97 g/mol. Its IUPAC name is 2-chloro-4-[[5-(1-hydroxybutan-2-ylamino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[[5-(1-hydroxybutan-2-ylamino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]benzoic acid
PubChem CID68645175
Molecular FormulaC21H30ClN7O3
Molecular Weight463.97 g/mol
Exact Mass463.21
IUPAC Name2-chloro-4-[[5-(1-hydroxybutan-2-ylamino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]benzoic acid
SMILESCCC(CO)Nc1nc(Nc2ccc(C(=O)O)c(Cl)c2)c2c(n1)N(C(C)C)NN2C(C)C
InChIInChI=1S/C21H30ClN7O3/c1-6-13(10-30)24-21-25-18(23-14-7-8-15(20(31)32)16(22)9-14)17-19(26-21)29(12(4)5)27-28(17)11(2)3/h7-9,11-13,27,30H,6,10H2,1-5H3,(H,31,32)(H2,23,24,25,26)
InChIKeyDSWTZMHHJAMQMI-UHFFFAOYSA-N
XLogP3.62
TPSA125.88 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.97
LogP ≤ 53.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[5-(1-hydroxybutan-2-ylamino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]benzoic acid?
The IUPAC name of 2-chloro-4-[[5-(1-hydroxybutan-2-ylamino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]benzoic acid (CID 68645175) is 2-chloro-4-[[5-(1-hydroxybutan-2-ylamino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]benzoic acid.
What is the SMILES notation for 2-chloro-4-[[5-(1-hydroxybutan-2-ylamino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]benzoic acid?
The canonical SMILES for 2-chloro-4-[[5-(1-hydroxybutan-2-ylamino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]benzoic acid is CCC(CO)Nc1nc(Nc2ccc(C(=O)O)c(Cl)c2)c2c(n1)N(C(C)C)NN2C(C)C.
What is the InChIKey of 2-chloro-4-[[5-(1-hydroxybutan-2-ylamino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]benzoic acid?
The InChIKey is DSWTZMHHJAMQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN7O3/c1-6-13(10-30)24-21-25-18(23-14-7-8-15(20(31)32)16(22)9-14)17-19(26-21)29(12(4)5)27-28(17)11(2)3/h7-9,11-13,27,30H,6,10H2,1-5H3,(H,31,32)(H2,23,24,25,26).
What are the key properties of 2-chloro-4-[[5-(1-hydroxybutan-2-ylamino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]benzoic acid?
2-chloro-4-[[5-(1-hydroxybutan-2-ylamino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]benzoic acid has a molecular weight of 463.97 g/mol, XLogP of 3.62, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[5-(1-hydroxybutan-2-ylamino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]benzoic acid is sourced from PubChem (CID 68645175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).