3-(2-aminoquinazolin-6-yl)-N-[2-fluoro-3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]-4-methylbenzamide

C31H31FN6O2 — CID 11606287

IUPAC3-(2-aminoquinazolin-6-yl)-N-[2-fluoro-3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc(N3CCCC3)c(C(=O)N3CCCC3)c2F)cc1-c1ccc2nc(N)ncc2c1
InChIInChI=1S/C31H31FN6O2/c1-19-6-7-21(17-23(19)20-8-9-24-22(16-20)18-34-31(33)36-24)29(39)35-25-10-11-26(37-12-2-3-13-37)27(28(25)32)30(40)38-14-4-5-15-38/h6-11,16-18H,2-5,12-15H2,1H3,(H,35,39)(H2,33,34,36)
InChIKeyBRWDDFNXGWSRCZ-UHFFFAOYSA-N
MW538.63 g/mol
LogP5.42
Rot. Bonds5

About 3-(2-aminoquinazolin-6-yl)-N-[2-fluoro-3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]-4-methylbenzamide

3-(2-aminoquinazolin-6-yl)-N-[2-fluoro-3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]-4-methylbenzamide (PubChem CID 11606287) has the molecular formula C31H31FN6O2 and a molecular weight of 538.63 g/mol. Its IUPAC name is 3-(2-aminoquinazolin-6-yl)-N-[2-fluoro-3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-(2-aminoquinazolin-6-yl)-N-[2-fluoro-3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]-4-methylbenzamide
PubChem CID11606287
Molecular FormulaC31H31FN6O2
Molecular Weight538.63 g/mol
Exact Mass538.25
IUPAC Name3-(2-aminoquinazolin-6-yl)-N-[2-fluoro-3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc(N3CCCC3)c(C(=O)N3CCCC3)c2F)cc1-c1ccc2nc(N)ncc2c1
InChIInChI=1S/C31H31FN6O2/c1-19-6-7-21(17-23(19)20-8-9-24-22(16-20)18-34-31(33)36-24)29(39)35-25-10-11-26(37-12-2-3-13-37)27(28(25)32)30(40)38-14-4-5-15-38/h6-11,16-18H,2-5,12-15H2,1H3,(H,35,39)(H2,33,34,36)
InChIKeyBRWDDFNXGWSRCZ-UHFFFAOYSA-N
XLogP5.42
TPSA104.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.63
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-aminoquinazolin-6-yl)-N-(2,4-difluorophenyl)-4-methylbenzamide
CID 58829783
3-(2-aminoquinazolin-6-yl)-N-(2-fluoro-5-methylphenyl)-4-methylbenzamide
CID 58829952
3-(2-aminoquinazolin-6-yl)-N-[5-[hydroxy(oxido)amino]-2-methylphenyl]-4-methylbenzamide
CID 58829691
3-(2-aminoquinazolin-6-yl)-4-methyl-N-(2-methyl-5-nitrophenyl)benzamide
CID 69461436
3-(2-aminoquinazolin-6-yl)-4-methyl-N-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)phenyl]benzamide
CID 176903594
3-(2-aminoquinazolin-6-yl)-4-methyl-N-[4-propan-2-yl-2-(trifluoromethyl)phenyl]benzamide
CID 58829992
3-(2-aminoquinazolin-6-yl)-4-methyl-N-(6-morpholin-4-yl-3-pyridinyl)benzamide
CID 58829523
3-(2-aminoquinazolin-6-yl)-N-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 11525892
3-(2-aminoquinazolin-6-yl)-N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methylbenzamide
CID 58829376
3-(2-aminoquinazolin-6-yl)-N-[3-chloro-4-(2-piperidin-1-ylethoxy)phenyl]-4-methylbenzamide
CID 58829593
3-(2-aminoquinazolin-6-yl)-4-methyl-N-[4-phenyl-3-(trifluoromethyl)phenyl]benzamide
CID 71211094
4-methyl-3-[2-(2-piperidin-1-ylethylamino)quinazolin-6-yl]-N-[2-(pyrrolidine-1-carbonyl)-5-(trifluoromethyl)phenyl]benzamide
CID 58829098

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoquinazolin-6-yl)-N-[2-fluoro-3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]-4-methylbenzamide?
The IUPAC name of 3-(2-aminoquinazolin-6-yl)-N-[2-fluoro-3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]-4-methylbenzamide (CID 11606287) is 3-(2-aminoquinazolin-6-yl)-N-[2-fluoro-3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]-4-methylbenzamide.
What is the SMILES notation for 3-(2-aminoquinazolin-6-yl)-N-[2-fluoro-3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]-4-methylbenzamide?
The canonical SMILES for 3-(2-aminoquinazolin-6-yl)-N-[2-fluoro-3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2ccc(N3CCCC3)c(C(=O)N3CCCC3)c2F)cc1-c1ccc2nc(N)ncc2c1.
What is the InChIKey of 3-(2-aminoquinazolin-6-yl)-N-[2-fluoro-3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]-4-methylbenzamide?
The InChIKey is BRWDDFNXGWSRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN6O2/c1-19-6-7-21(17-23(19)20-8-9-24-22(16-20)18-34-31(33)36-24)29(39)35-25-10-11-26(37-12-2-3-13-37)27(28(25)32)30(40)38-14-4-5-15-38/h6-11,16-18H,2-5,12-15H2,1H3,(H,35,39)(H2,33,34,36).
What are the key properties of 3-(2-aminoquinazolin-6-yl)-N-[2-fluoro-3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]-4-methylbenzamide?
3-(2-aminoquinazolin-6-yl)-N-[2-fluoro-3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]-4-methylbenzamide has a molecular weight of 538.63 g/mol, XLogP of 5.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoquinazolin-6-yl)-N-[2-fluoro-3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]-4-methylbenzamide is sourced from PubChem (CID 11606287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).