4-[(3-methyl-4,5-dihydro-[1]benzoxepino[5,4-d]pyrazol-7-yl)amino]-2-(pyridin-2-ylamino)pyrimidine-5-carboxylic acid

C22H19N7O3 — CID 171626375

IUPAC4-[(3-methyl-4,5-dihydro-[1]benzoxepino[5,4-d]pyrazol-7-yl)amino]-2-(pyridin-2-ylamino)pyrimidine-5-carboxylic acid
SMILESCn1ncc2c1CCOc1c(Nc3nc(Nc4ccccn4)ncc3C(=O)O)cccc1-2
InChIInChI=1S/C22H19N7O3/c1-29-17-8-10-32-19-13(14(17)12-25-29)5-4-6-16(19)26-20-15(21(30)31)11-24-22(28-20)27-18-7-2-3-9-23-18/h2-7,9,11-12H,8,10H2,1H3,(H,30,31)(H2,23,24,26,27,28)
InChIKeyJCWKGNXYOCWOJC-UHFFFAOYSA-N
MW429.44 g/mol
LogP3.39
Rot. Bonds5

About 4-[(3-methyl-4,5-dihydro-[1]benzoxepino[5,4-d]pyrazol-7-yl)amino]-2-(pyridin-2-ylamino)pyrimidine-5-carboxylic acid

4-[(3-methyl-4,5-dihydro-[1]benzoxepino[5,4-d]pyrazol-7-yl)amino]-2-(pyridin-2-ylamino)pyrimidine-5-carboxylic acid (PubChem CID 171626375) has the molecular formula C22H19N7O3 and a molecular weight of 429.44 g/mol. Its IUPAC name is 4-[(3-methyl-4,5-dihydro-[1]benzoxepino[5,4-d]pyrazol-7-yl)amino]-2-(pyridin-2-ylamino)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(3-methyl-4,5-dihydro-[1]benzoxepino[5,4-d]pyrazol-7-yl)amino]-2-(pyridin-2-ylamino)pyrimidine-5-carboxylic acid
PubChem CID171626375
Molecular FormulaC22H19N7O3
Molecular Weight429.44 g/mol
Exact Mass429.15
IUPAC Name4-[(3-methyl-4,5-dihydro-[1]benzoxepino[5,4-d]pyrazol-7-yl)amino]-2-(pyridin-2-ylamino)pyrimidine-5-carboxylic acid
SMILESCn1ncc2c1CCOc1c(Nc3nc(Nc4ccccn4)ncc3C(=O)O)cccc1-2
InChIInChI=1S/C22H19N7O3/c1-29-17-8-10-32-19-13(14(17)12-25-29)5-4-6-16(19)26-20-15(21(30)31)11-24-22(28-20)27-18-7-2-3-9-23-18/h2-7,9,11-12H,8,10H2,1H3,(H,30,31)(H2,23,24,26,27,28)
InChIKeyJCWKGNXYOCWOJC-UHFFFAOYSA-N
XLogP3.39
TPSA127.08 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-methyl-4,5-dihydro-[1]benzoxepino[5,4-d]pyrazol-7-yl)amino]-2-(pyridin-2-ylamino)pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(3-methyl-4,5-dihydro-[1]benzoxepino[5,4-d]pyrazol-7-yl)amino]-2-(pyridin-2-ylamino)pyrimidine-5-carboxylic acid (CID 171626375) is 4-[(3-methyl-4,5-dihydro-[1]benzoxepino[5,4-d]pyrazol-7-yl)amino]-2-(pyridin-2-ylamino)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(3-methyl-4,5-dihydro-[1]benzoxepino[5,4-d]pyrazol-7-yl)amino]-2-(pyridin-2-ylamino)pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(3-methyl-4,5-dihydro-[1]benzoxepino[5,4-d]pyrazol-7-yl)amino]-2-(pyridin-2-ylamino)pyrimidine-5-carboxylic acid is Cn1ncc2c1CCOc1c(Nc3nc(Nc4ccccn4)ncc3C(=O)O)cccc1-2.
What is the InChIKey of 4-[(3-methyl-4,5-dihydro-[1]benzoxepino[5,4-d]pyrazol-7-yl)amino]-2-(pyridin-2-ylamino)pyrimidine-5-carboxylic acid?
The InChIKey is JCWKGNXYOCWOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7O3/c1-29-17-8-10-32-19-13(14(17)12-25-29)5-4-6-16(19)26-20-15(21(30)31)11-24-22(28-20)27-18-7-2-3-9-23-18/h2-7,9,11-12H,8,10H2,1H3,(H,30,31)(H2,23,24,26,27,28).
What are the key properties of 4-[(3-methyl-4,5-dihydro-[1]benzoxepino[5,4-d]pyrazol-7-yl)amino]-2-(pyridin-2-ylamino)pyrimidine-5-carboxylic acid?
4-[(3-methyl-4,5-dihydro-[1]benzoxepino[5,4-d]pyrazol-7-yl)amino]-2-(pyridin-2-ylamino)pyrimidine-5-carboxylic acid has a molecular weight of 429.44 g/mol, XLogP of 3.39, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methyl-4,5-dihydro-[1]benzoxepino[5,4-d]pyrazol-7-yl)amino]-2-(pyridin-2-ylamino)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 171626375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).