(2S)-1-[5-fluoro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidine-2-carboxamide

C25H26FN7O4 — CID 142498498

IUPAC(2S)-1-[5-fluoro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidine-2-carboxamide
SMILESCOc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4C(N)=O)nc4cccc(F)c34)c2)cc(OC)c1OC
InChIInChI=1S/C25H26FN7O4/c1-35-18-10-14(11-19(36-2)22(18)37-3)32-12-20(28-13-32)30-24-21-15(26)6-4-7-16(21)29-25(31-24)33-9-5-8-17(33)23(27)34/h4,6-7,10-13,17H,5,8-9H2,1-3H3,(H2,27,34)(H,29,30,31)/t17-/m0/s1
InChIKeyYORUQPPAWKWKJD-KRWDZBQOSA-N
MW507.53 g/mol
LogP3.18
Rot. Bonds8

About (2S)-1-[5-fluoro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[5-fluoro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidine-2-carboxamide (PubChem CID 142498498) has the molecular formula C25H26FN7O4 and a molecular weight of 507.53 g/mol. Its IUPAC name is (2S)-1-[5-fluoro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[5-fluoro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidine-2-carboxamide
PubChem CID142498498
Molecular FormulaC25H26FN7O4
Molecular Weight507.53 g/mol
Exact Mass507.20
IUPAC Name(2S)-1-[5-fluoro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidine-2-carboxamide
SMILESCOc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4C(N)=O)nc4cccc(F)c34)c2)cc(OC)c1OC
InChIInChI=1S/C25H26FN7O4/c1-35-18-10-14(11-19(36-2)22(18)37-3)32-12-20(28-13-32)30-24-21-15(26)6-4-7-16(21)29-25(31-24)33-9-5-8-17(33)23(27)34/h4,6-7,10-13,17H,5,8-9H2,1-3H3,(H2,27,34)(H,29,30,31)/t17-/m0/s1
InChIKeyYORUQPPAWKWKJD-KRWDZBQOSA-N
XLogP3.18
TPSA129.65 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.53
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[5-fluoro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[5-fluoro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidine-2-carboxamide (CID 142498498) is (2S)-1-[5-fluoro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[5-fluoro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[5-fluoro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidine-2-carboxamide is COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4C(N)=O)nc4cccc(F)c34)c2)cc(OC)c1OC.
What is the InChIKey of (2S)-1-[5-fluoro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is YORUQPPAWKWKJD-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H26FN7O4/c1-35-18-10-14(11-19(36-2)22(18)37-3)32-12-20(28-13-32)30-24-21-15(26)6-4-7-16(21)29-25(31-24)33-9-5-8-17(33)23(27)34/h4,6-7,10-13,17H,5,8-9H2,1-3H3,(H2,27,34)(H,29,30,31)/t17-/m0/s1.
What are the key properties of (2S)-1-[5-fluoro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-[5-fluoro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 507.53 g/mol, XLogP of 3.18, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[5-fluoro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 142498498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).