2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-1,3,4,5-tetrahydro-2-benzazepine-8-carboxylic acid

C17H17N5O2 — CID 166304021

IUPAC2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-1,3,4,5-tetrahydro-2-benzazepine-8-carboxylic acid
SMILESCn1ncc2c(N3CCCc4ccc(C(=O)O)cc4C3)ncnc21
InChIInChI=1S/C17H17N5O2/c1-21-15-14(8-20-21)16(19-10-18-15)22-6-2-3-11-4-5-12(17(23)24)7-13(11)9-22/h4-5,7-8,10H,2-3,6,9H2,1H3,(H,23,24)
InChIKeyLTJMAHMOGIKFFH-UHFFFAOYSA-N
MW323.36 g/mol
LogP2.01
Rot. Bonds2

About 2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-1,3,4,5-tetrahydro-2-benzazepine-8-carboxylic acid

2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-1,3,4,5-tetrahydro-2-benzazepine-8-carboxylic acid (PubChem CID 166304021) has the molecular formula C17H17N5O2 and a molecular weight of 323.36 g/mol. Its IUPAC name is 2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-1,3,4,5-tetrahydro-2-benzazepine-8-carboxylic acid.

Molecular Properties

Compound Name2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-1,3,4,5-tetrahydro-2-benzazepine-8-carboxylic acid
PubChem CID166304021
Molecular FormulaC17H17N5O2
Molecular Weight323.36 g/mol
Exact Mass323.14
IUPAC Name2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-1,3,4,5-tetrahydro-2-benzazepine-8-carboxylic acid
SMILESCn1ncc2c(N3CCCc4ccc(C(=O)O)cc4C3)ncnc21
InChIInChI=1S/C17H17N5O2/c1-21-15-14(8-20-21)16(19-10-18-15)22-6-2-3-11-4-5-12(17(23)24)7-13(11)9-22/h4-5,7-8,10H,2-3,6,9H2,1H3,(H,23,24)
InChIKeyLTJMAHMOGIKFFH-UHFFFAOYSA-N
XLogP2.01
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-1,3,4,5-tetrahydro-2-benzazepine-8-carboxylic acid?
The IUPAC name of 2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-1,3,4,5-tetrahydro-2-benzazepine-8-carboxylic acid (CID 166304021) is 2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-1,3,4,5-tetrahydro-2-benzazepine-8-carboxylic acid.
What is the SMILES notation for 2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-1,3,4,5-tetrahydro-2-benzazepine-8-carboxylic acid?
The canonical SMILES for 2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-1,3,4,5-tetrahydro-2-benzazepine-8-carboxylic acid is Cn1ncc2c(N3CCCc4ccc(C(=O)O)cc4C3)ncnc21.
What is the InChIKey of 2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-1,3,4,5-tetrahydro-2-benzazepine-8-carboxylic acid?
The InChIKey is LTJMAHMOGIKFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2/c1-21-15-14(8-20-21)16(19-10-18-15)22-6-2-3-11-4-5-12(17(23)24)7-13(11)9-22/h4-5,7-8,10H,2-3,6,9H2,1H3,(H,23,24).
What are the key properties of 2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-1,3,4,5-tetrahydro-2-benzazepine-8-carboxylic acid?
2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-1,3,4,5-tetrahydro-2-benzazepine-8-carboxylic acid has a molecular weight of 323.36 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-1,3,4,5-tetrahydro-2-benzazepine-8-carboxylic acid is sourced from PubChem (CID 166304021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).