(2S)-1-[8-propan-2-yloxy-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidine-2-carboxamide

C28H33N7O5 — CID 142498473

IUPAC(2S)-1-[8-propan-2-yloxy-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidine-2-carboxamide
SMILESCOc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4C(N)=O)c4cccc(OC(C)C)c4n3)c2)cc(OC)c1OC
InChIInChI=1S/C28H33N7O5/c1-16(2)40-20-10-6-8-18-24(20)32-28(33-27(18)35-11-7-9-19(35)26(29)36)31-23-14-34(15-30-23)17-12-21(37-3)25(39-5)22(13-17)38-4/h6,8,10,12-16,19H,7,9,11H2,1-5H3,(H2,29,36)(H,31,32,33)/t19-/m0/s1
InChIKeyXVFFQFHLELDBPV-IBGZPJMESA-N
MW547.62 g/mol
LogP3.83
Rot. Bonds10

About (2S)-1-[8-propan-2-yloxy-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidine-2-carboxamide

(2S)-1-[8-propan-2-yloxy-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidine-2-carboxamide (PubChem CID 142498473) has the molecular formula C28H33N7O5 and a molecular weight of 547.62 g/mol. Its IUPAC name is (2S)-1-[8-propan-2-yloxy-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[8-propan-2-yloxy-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidine-2-carboxamide
PubChem CID142498473
Molecular FormulaC28H33N7O5
Molecular Weight547.62 g/mol
Exact Mass547.25
IUPAC Name(2S)-1-[8-propan-2-yloxy-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidine-2-carboxamide
SMILESCOc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4C(N)=O)c4cccc(OC(C)C)c4n3)c2)cc(OC)c1OC
InChIInChI=1S/C28H33N7O5/c1-16(2)40-20-10-6-8-18-24(20)32-28(33-27(18)35-11-7-9-19(35)26(29)36)31-23-14-34(15-30-23)17-12-21(37-3)25(39-5)22(13-17)38-4/h6,8,10,12-16,19H,7,9,11H2,1-5H3,(H2,29,36)(H,31,32,33)/t19-/m0/s1
InChIKeyXVFFQFHLELDBPV-IBGZPJMESA-N
XLogP3.83
TPSA138.88 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.62
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[8-propan-2-yloxy-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[8-propan-2-yloxy-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidine-2-carboxamide (CID 142498473) is (2S)-1-[8-propan-2-yloxy-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[8-propan-2-yloxy-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[8-propan-2-yloxy-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidine-2-carboxamide is COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4C(N)=O)c4cccc(OC(C)C)c4n3)c2)cc(OC)c1OC.
What is the InChIKey of (2S)-1-[8-propan-2-yloxy-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidine-2-carboxamide?
The InChIKey is XVFFQFHLELDBPV-IBGZPJMESA-N. The full InChI is InChI=1S/C28H33N7O5/c1-16(2)40-20-10-6-8-18-24(20)32-28(33-27(18)35-11-7-9-19(35)26(29)36)31-23-14-34(15-30-23)17-12-21(37-3)25(39-5)22(13-17)38-4/h6,8,10,12-16,19H,7,9,11H2,1-5H3,(H2,29,36)(H,31,32,33)/t19-/m0/s1.
What are the key properties of (2S)-1-[8-propan-2-yloxy-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidine-2-carboxamide?
(2S)-1-[8-propan-2-yloxy-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidine-2-carboxamide has a molecular weight of 547.62 g/mol, XLogP of 3.83, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[8-propan-2-yloxy-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 142498473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).