1-[7-chloro-6-[2-(2,6-dimethylphenyl)ethyl]-4-pyrrolidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid

C26H26ClN5O2 — CID 149426940

IUPAC1-[7-chloro-6-[2-(2,6-dimethylphenyl)ethyl]-4-pyrrolidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid
SMILESCc1cccc(C)c1CCc1cc2c(N3CCCC3)nc(-n3cc(C(=O)O)cn3)nc2cc1Cl
InChIInChI=1S/C26H26ClN5O2/c1-16-6-5-7-17(2)20(16)9-8-18-12-21-23(13-22(18)27)29-26(30-24(21)31-10-3-4-11-31)32-15-19(14-28-32)25(33)34/h5-7,12-15H,3-4,8-11H2,1-2H3,(H,33,34)
InChIKeyYUHCTQAIMQRMQR-UHFFFAOYSA-N
MW475.98 g/mol
LogP5.17
Rot. Bonds6

About 1-[7-chloro-6-[2-(2,6-dimethylphenyl)ethyl]-4-pyrrolidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid

1-[7-chloro-6-[2-(2,6-dimethylphenyl)ethyl]-4-pyrrolidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid (PubChem CID 149426940) has the molecular formula C26H26ClN5O2 and a molecular weight of 475.98 g/mol. Its IUPAC name is 1-[7-chloro-6-[2-(2,6-dimethylphenyl)ethyl]-4-pyrrolidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[7-chloro-6-[2-(2,6-dimethylphenyl)ethyl]-4-pyrrolidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid
PubChem CID149426940
Molecular FormulaC26H26ClN5O2
Molecular Weight475.98 g/mol
Exact Mass475.18
IUPAC Name1-[7-chloro-6-[2-(2,6-dimethylphenyl)ethyl]-4-pyrrolidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid
SMILESCc1cccc(C)c1CCc1cc2c(N3CCCC3)nc(-n3cc(C(=O)O)cn3)nc2cc1Cl
InChIInChI=1S/C26H26ClN5O2/c1-16-6-5-7-17(2)20(16)9-8-18-12-21-23(13-22(18)27)29-26(30-24(21)31-10-3-4-11-31)32-15-19(14-28-32)25(33)34/h5-7,12-15H,3-4,8-11H2,1-2H3,(H,33,34)
InChIKeyYUHCTQAIMQRMQR-UHFFFAOYSA-N
XLogP5.17
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.98
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[7-chloro-6-[2-(2,6-dimethylphenyl)ethyl]-4-pyrrolidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[7-chloro-6-[2-(2,6-dimethylphenyl)ethyl]-4-pyrrolidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid (CID 149426940) is 1-[7-chloro-6-[2-(2,6-dimethylphenyl)ethyl]-4-pyrrolidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[7-chloro-6-[2-(2,6-dimethylphenyl)ethyl]-4-pyrrolidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[7-chloro-6-[2-(2,6-dimethylphenyl)ethyl]-4-pyrrolidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid is Cc1cccc(C)c1CCc1cc2c(N3CCCC3)nc(-n3cc(C(=O)O)cn3)nc2cc1Cl.
What is the InChIKey of 1-[7-chloro-6-[2-(2,6-dimethylphenyl)ethyl]-4-pyrrolidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid?
The InChIKey is YUHCTQAIMQRMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5O2/c1-16-6-5-7-17(2)20(16)9-8-18-12-21-23(13-22(18)27)29-26(30-24(21)31-10-3-4-11-31)32-15-19(14-28-32)25(33)34/h5-7,12-15H,3-4,8-11H2,1-2H3,(H,33,34).
What are the key properties of 1-[7-chloro-6-[2-(2,6-dimethylphenyl)ethyl]-4-pyrrolidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid?
1-[7-chloro-6-[2-(2,6-dimethylphenyl)ethyl]-4-pyrrolidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid has a molecular weight of 475.98 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-chloro-6-[2-(2,6-dimethylphenyl)ethyl]-4-pyrrolidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 149426940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).