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

C25H27N7O4 — CID 142498019

IUPAC(2S)-1-[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)c4ccccc4n3)c2)cc(OC)c1OC
InChIInChI=1S/C25H27N7O4/c1-34-19-11-15(12-20(35-2)22(19)36-3)31-13-21(27-14-31)29-25-28-17-8-5-4-7-16(17)24(30-25)32-10-6-9-18(32)23(26)33/h4-5,7-8,11-14,18H,6,9-10H2,1-3H3,(H2,26,33)(H,28,29,30)/t18-/m0/s1
InChIKeyHKJPEISLKTTXIW-SFHVURJKSA-N
MW489.54 g/mol
LogP3.04
Rot. Bonds8

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

(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidine-2-carboxamide (PubChem CID 142498019) has the molecular formula C25H27N7O4 and a molecular weight of 489.54 g/mol. Its IUPAC name is (2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidine-2-carboxamide
PubChem CID142498019
Molecular FormulaC25H27N7O4
Molecular Weight489.54 g/mol
Exact Mass489.21
IUPAC Name(2S)-1-[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)c4ccccc4n3)c2)cc(OC)c1OC
InChIInChI=1S/C25H27N7O4/c1-34-19-11-15(12-20(35-2)22(19)36-3)31-13-21(27-14-31)29-25-28-17-8-5-4-7-16(17)24(30-25)32-10-6-9-18(32)23(26)33/h4-5,7-8,11-14,18H,6,9-10H2,1-3H3,(H2,26,33)(H,28,29,30)/t18-/m0/s1
InChIKeyHKJPEISLKTTXIW-SFHVURJKSA-N
XLogP3.04
TPSA129.65 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.54
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidine-2-carboxamide (CID 142498019) is (2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[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)c4ccccc4n3)c2)cc(OC)c1OC.
What is the InChIKey of (2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidine-2-carboxamide?
The InChIKey is HKJPEISLKTTXIW-SFHVURJKSA-N. The full InChI is InChI=1S/C25H27N7O4/c1-34-19-11-15(12-20(35-2)22(19)36-3)31-13-21(27-14-31)29-25-28-17-8-5-4-7-16(17)24(30-25)32-10-6-9-18(32)23(26)33/h4-5,7-8,11-14,18H,6,9-10H2,1-3H3,(H2,26,33)(H,28,29,30)/t18-/m0/s1.
What are the key properties of (2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidine-2-carboxamide?
(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidine-2-carboxamide has a molecular weight of 489.54 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 142498019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).