(2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydroquinazolin-2-yl]pyrrolidine-2-carboxamide

C25H31N7O4 — CID 137363257

IUPAC(2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydroquinazolin-2-yl]pyrrolidine-2-carboxamide
SMILESCOc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4C(N)=O)nc4c3CCCC4)c2)cc(OC)c1OC
InChIInChI=1S/C25H31N7O4/c1-34-19-11-15(12-20(35-2)22(19)36-3)31-13-21(27-14-31)29-24-16-7-4-5-8-17(16)28-25(30-24)32-10-6-9-18(32)23(26)33/h11-14,18H,4-10H2,1-3H3,(H2,26,33)(H,28,29,30)/t18-/m0/s1
InChIKeyQUSYGDDJNFPJOI-SFHVURJKSA-N
MW493.57 g/mol
LogP2.76
Rot. Bonds8

About (2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydroquinazolin-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydroquinazolin-2-yl]pyrrolidine-2-carboxamide (PubChem CID 137363257) has the molecular formula C25H31N7O4 and a molecular weight of 493.57 g/mol. Its IUPAC name is (2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydroquinazolin-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydroquinazolin-2-yl]pyrrolidine-2-carboxamide
PubChem CID137363257
Molecular FormulaC25H31N7O4
Molecular Weight493.57 g/mol
Exact Mass493.24
IUPAC Name(2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydroquinazolin-2-yl]pyrrolidine-2-carboxamide
SMILESCOc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4C(N)=O)nc4c3CCCC4)c2)cc(OC)c1OC
InChIInChI=1S/C25H31N7O4/c1-34-19-11-15(12-20(35-2)22(19)36-3)31-13-21(27-14-31)29-24-16-7-4-5-8-17(16)28-25(30-24)32-10-6-9-18(32)23(26)33/h11-14,18H,4-10H2,1-3H3,(H2,26,33)(H,28,29,30)/t18-/m0/s1
InChIKeyQUSYGDDJNFPJOI-SFHVURJKSA-N
XLogP2.76
TPSA129.65 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydroquinazolin-2-yl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

2,4-Disubstituted Pyrimidine 2h
CID 5329421
N*1*-{5-[2-(3,4,5-Trimethoxy-phenylamino)-pyrimidin-4-yl]-pyridin-2-yl}-ethane-1,2-diamine
CID 15550318
Acetamide, N-[3-[6-[(3,4,5-trimethoxyphenyl)amino]pyrazinyl]phenyl]-
CID 11682654
3-{3-[(4-Methoxyphenyl)methyl]-3H-imidazo[4,5-B]pyridin-2-YL}-N-(3,4,5-trimethoxyphenyl)propanamide
CID 16009029
N4-Quinolin-3-yl-N2-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 10179293
N-(2-(dimethylamino)ethyl)-3-(3-(2-(3,4,5-trimethoxyphenylamino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl)propanamide
CID 11203157
9-(2,6-Dimethylphenyl)-4-(3,4,5-trimethoxyanilino)-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one
CID 11785748
(S)-4-(6-(3-methylpiperazin-1-yl)pyridin-3-yl)-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine
CID 15550320
{4-[6-(3-Methyl-piperazin-1-yl)-pyridin-3-yl]-pyrimidin-2-yl}-(3,4,5-trimethoxy-phenyl)-amine
CID 18545605
{4-[6-(4-Methyl-piperazin-1-yl)-pyridin-3-yl]-pyrimidin-2-yl}-(3,4,5-trimethoxy-phenyl)-amine
CID 18545657
{4-[6-((R)-3-Methyl-piperazin-1-yl)-pyridin-3-yl]-pyrimidin-2-yl}-(3,4,5-trimethoxy-phenyl)-amine
CID 20579088
{4-[6-((S)-3-Ethyl-piperazin-1-yl)-pyridin-3-yl]-pyrimidin-2-yl}-(3,4,5-trimethoxy-phenyl)-amine
CID 20579089

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydroquinazolin-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydroquinazolin-2-yl]pyrrolidine-2-carboxamide (CID 137363257) is (2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydroquinazolin-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydroquinazolin-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydroquinazolin-2-yl]pyrrolidine-2-carboxamide is COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4C(N)=O)nc4c3CCCC4)c2)cc(OC)c1OC.
What is the InChIKey of (2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydroquinazolin-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is QUSYGDDJNFPJOI-SFHVURJKSA-N. The full InChI is InChI=1S/C25H31N7O4/c1-34-19-11-15(12-20(35-2)22(19)36-3)31-13-21(27-14-31)29-24-16-7-4-5-8-17(16)28-25(30-24)32-10-6-9-18(32)23(26)33/h11-14,18H,4-10H2,1-3H3,(H2,26,33)(H,28,29,30)/t18-/m0/s1.
What are the key properties of (2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydroquinazolin-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydroquinazolin-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 493.57 g/mol, XLogP of 2.76, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydroquinazolin-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 137363257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).