2-[3-(3-methylphenyl)pyrazol-1-yl]-4-morpholin-4-ylfuro[3,2-d]pyrimidine-6-carboxylic acid

C21H19N5O4 — CID 166164831

IUPAC2-[3-(3-methylphenyl)pyrazol-1-yl]-4-morpholin-4-ylfuro[3,2-d]pyrimidine-6-carboxylic acid
SMILESCc1cccc(-c2ccn(-c3nc(N4CCOCC4)c4oc(C(=O)O)cc4n3)n2)c1
InChIInChI=1S/C21H19N5O4/c1-13-3-2-4-14(11-13)15-5-6-26(24-15)21-22-16-12-17(20(27)28)30-18(16)19(23-21)25-7-9-29-10-8-25/h2-6,11-12H,7-10H2,1H3,(H,27,28)
InChIKeyRQYOCZJWJKMJQB-UHFFFAOYSA-N
MW405.41 g/mol
LogP2.92
Rot. Bonds4

About 2-[3-(3-methylphenyl)pyrazol-1-yl]-4-morpholin-4-ylfuro[3,2-d]pyrimidine-6-carboxylic acid

2-[3-(3-methylphenyl)pyrazol-1-yl]-4-morpholin-4-ylfuro[3,2-d]pyrimidine-6-carboxylic acid (PubChem CID 166164831) has the molecular formula C21H19N5O4 and a molecular weight of 405.41 g/mol. Its IUPAC name is 2-[3-(3-methylphenyl)pyrazol-1-yl]-4-morpholin-4-ylfuro[3,2-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name2-[3-(3-methylphenyl)pyrazol-1-yl]-4-morpholin-4-ylfuro[3,2-d]pyrimidine-6-carboxylic acid
PubChem CID166164831
Molecular FormulaC21H19N5O4
Molecular Weight405.41 g/mol
Exact Mass405.14
IUPAC Name2-[3-(3-methylphenyl)pyrazol-1-yl]-4-morpholin-4-ylfuro[3,2-d]pyrimidine-6-carboxylic acid
SMILESCc1cccc(-c2ccn(-c3nc(N4CCOCC4)c4oc(C(=O)O)cc4n3)n2)c1
InChIInChI=1S/C21H19N5O4/c1-13-3-2-4-14(11-13)15-5-6-26(24-15)21-22-16-12-17(20(27)28)30-18(16)19(23-21)25-7-9-29-10-8-25/h2-6,11-12H,7-10H2,1H3,(H,27,28)
InChIKeyRQYOCZJWJKMJQB-UHFFFAOYSA-N
XLogP2.92
TPSA106.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methylphenyl)pyrazol-1-yl]-4-morpholin-4-ylfuro[3,2-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 2-[3-(3-methylphenyl)pyrazol-1-yl]-4-morpholin-4-ylfuro[3,2-d]pyrimidine-6-carboxylic acid (CID 166164831) is 2-[3-(3-methylphenyl)pyrazol-1-yl]-4-morpholin-4-ylfuro[3,2-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 2-[3-(3-methylphenyl)pyrazol-1-yl]-4-morpholin-4-ylfuro[3,2-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 2-[3-(3-methylphenyl)pyrazol-1-yl]-4-morpholin-4-ylfuro[3,2-d]pyrimidine-6-carboxylic acid is Cc1cccc(-c2ccn(-c3nc(N4CCOCC4)c4oc(C(=O)O)cc4n3)n2)c1.
What is the InChIKey of 2-[3-(3-methylphenyl)pyrazol-1-yl]-4-morpholin-4-ylfuro[3,2-d]pyrimidine-6-carboxylic acid?
The InChIKey is RQYOCZJWJKMJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O4/c1-13-3-2-4-14(11-13)15-5-6-26(24-15)21-22-16-12-17(20(27)28)30-18(16)19(23-21)25-7-9-29-10-8-25/h2-6,11-12H,7-10H2,1H3,(H,27,28).
What are the key properties of 2-[3-(3-methylphenyl)pyrazol-1-yl]-4-morpholin-4-ylfuro[3,2-d]pyrimidine-6-carboxylic acid?
2-[3-(3-methylphenyl)pyrazol-1-yl]-4-morpholin-4-ylfuro[3,2-d]pyrimidine-6-carboxylic acid has a molecular weight of 405.41 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methylphenyl)pyrazol-1-yl]-4-morpholin-4-ylfuro[3,2-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 166164831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).