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

C25H25FN6O2 — CID 66747407

IUPAC1-[6-[(2,6-dimethylphenyl)methylamino]-7-fluoro-4-pyrrolidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid
SMILESCc1cccc(C)c1CNc1cc2c(N3CCCC3)nc(-n3cc(C(=O)O)cn3)nc2cc1F
InChIInChI=1S/C25H25FN6O2/c1-15-6-5-7-16(2)19(15)13-27-22-10-18-21(11-20(22)26)29-25(30-23(18)31-8-3-4-9-31)32-14-17(12-28-32)24(33)34/h5-7,10-12,14,27H,3-4,8-9,13H2,1-2H3,(H,33,34)
InChIKeyYXMOWMGTGSIPRS-UHFFFAOYSA-N
MW460.51 g/mol
LogP4.48
Rot. Bonds6

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

1-[6-[(2,6-dimethylphenyl)methylamino]-7-fluoro-4-pyrrolidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid (PubChem CID 66747407) has the molecular formula C25H25FN6O2 and a molecular weight of 460.51 g/mol. Its IUPAC name is 1-[6-[(2,6-dimethylphenyl)methylamino]-7-fluoro-4-pyrrolidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[(2,6-dimethylphenyl)methylamino]-7-fluoro-4-pyrrolidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid
PubChem CID66747407
Molecular FormulaC25H25FN6O2
Molecular Weight460.51 g/mol
Exact Mass460.20
IUPAC Name1-[6-[(2,6-dimethylphenyl)methylamino]-7-fluoro-4-pyrrolidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid
SMILESCc1cccc(C)c1CNc1cc2c(N3CCCC3)nc(-n3cc(C(=O)O)cn3)nc2cc1F
InChIInChI=1S/C25H25FN6O2/c1-15-6-5-7-16(2)19(15)13-27-22-10-18-21(11-20(22)26)29-25(30-23(18)31-8-3-4-9-31)32-14-17(12-28-32)24(33)34/h5-7,10-12,14,27H,3-4,8-9,13H2,1-2H3,(H,33,34)
InChIKeyYXMOWMGTGSIPRS-UHFFFAOYSA-N
XLogP4.48
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(2,6-dimethylphenyl)methylamino]-7-fluoro-4-pyrrolidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-[(2,6-dimethylphenyl)methylamino]-7-fluoro-4-pyrrolidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid (CID 66747407) is 1-[6-[(2,6-dimethylphenyl)methylamino]-7-fluoro-4-pyrrolidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-[(2,6-dimethylphenyl)methylamino]-7-fluoro-4-pyrrolidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-[(2,6-dimethylphenyl)methylamino]-7-fluoro-4-pyrrolidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid is Cc1cccc(C)c1CNc1cc2c(N3CCCC3)nc(-n3cc(C(=O)O)cn3)nc2cc1F.
What is the InChIKey of 1-[6-[(2,6-dimethylphenyl)methylamino]-7-fluoro-4-pyrrolidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid?
The InChIKey is YXMOWMGTGSIPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O2/c1-15-6-5-7-16(2)19(15)13-27-22-10-18-21(11-20(22)26)29-25(30-23(18)31-8-3-4-9-31)32-14-17(12-28-32)24(33)34/h5-7,10-12,14,27H,3-4,8-9,13H2,1-2H3,(H,33,34).
What are the key properties of 1-[6-[(2,6-dimethylphenyl)methylamino]-7-fluoro-4-pyrrolidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid?
1-[6-[(2,6-dimethylphenyl)methylamino]-7-fluoro-4-pyrrolidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid has a molecular weight of 460.51 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(2,6-dimethylphenyl)methylamino]-7-fluoro-4-pyrrolidin-1-ylquinazolin-2-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 66747407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).