(2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide

C23H28N8O4 — CID 142498180

IUPAC(2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
SMILESCOc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4C(N)=O)nc4c3CNC4)c2)cc(OC)c1OC
InChIInChI=1S/C23H28N8O4/c1-33-17-7-13(8-18(34-2)20(17)35-3)30-11-19(26-12-30)28-22-14-9-25-10-15(14)27-23(29-22)31-6-4-5-16(31)21(24)32/h7-8,11-12,16,25H,4-6,9-10H2,1-3H3,(H2,24,32)(H,27,28,29)/t16-/m0/s1
InChIKeyYRRGXQZYPASYRV-INIZCTEOSA-N
MW480.53 g/mol
LogP1.49
Rot. Bonds8

About (2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide (PubChem CID 142498180) has the molecular formula C23H28N8O4 and a molecular weight of 480.53 g/mol. Its IUPAC name is (2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
PubChem CID142498180
Molecular FormulaC23H28N8O4
Molecular Weight480.53 g/mol
Exact Mass480.22
IUPAC Name(2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
SMILESCOc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4C(N)=O)nc4c3CNC4)c2)cc(OC)c1OC
InChIInChI=1S/C23H28N8O4/c1-33-17-7-13(8-18(34-2)20(17)35-3)30-11-19(26-12-30)28-22-14-9-25-10-15(14)27-23(29-22)31-6-4-5-16(31)21(24)32/h7-8,11-12,16,25H,4-6,9-10H2,1-3H3,(H2,24,32)(H,27,28,29)/t16-/m0/s1
InChIKeyYRRGXQZYPASYRV-INIZCTEOSA-N
XLogP1.49
TPSA141.68 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.53
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

3-{3-[(4-Methoxyphenyl)methyl]-3H-imidazo[4,5-B]pyridin-2-YL}-N-(3,4,5-trimethoxyphenyl)propanamide
CID 16009029
N-(2-(dimethylamino)ethyl)-3-(3-(2-(3,4,5-trimethoxyphenylamino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl)propanamide
CID 11203157
7-(pyridin-2-yl)-N-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 11222699
7-(pyridin-3-yl)-N-(3,4,5-trimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 11948631
N-methyl-3-(3-(2-(3,4,5-trimethoxyphenylamino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl)propanamide
CID 44410990
N-(3-aminopropyl)-6-(2-(3,4,5-trimethoxyphenylamino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)picolinamide
CID 44411002
N-(cyanomethyl)-6-(2-(3,4,5-trimethoxyphenylamino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)picolinamide
CID 44411003
N-(2-cyanoethyl)-6-(2-(3,4,5-trimethoxyphenylamino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)picolinamide
CID 44411010
N-(2-aminoethyl)-2-(3-(2-(3,4,5-trimethoxyphenylamino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl)acetamide
CID 44411283
N-(2-aminoethyl)-6-(2-(3,4,5-trimethoxyphenylamino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)picolinamide
CID 44411292
N-(2-(dimethylamino)ethyl)-6-(2-(3,4,5-trimethoxyphenylamino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)picolinamide
CID 44411423
1-[(2-Amino-4-pyridinyl)methyl]-1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea
CID 155511970

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide (CID 142498180) is (2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide is COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4C(N)=O)nc4c3CNC4)c2)cc(OC)c1OC.
What is the InChIKey of (2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is YRRGXQZYPASYRV-INIZCTEOSA-N. The full InChI is InChI=1S/C23H28N8O4/c1-33-17-7-13(8-18(34-2)20(17)35-3)30-11-19(26-12-30)28-22-14-9-25-10-15(14)27-23(29-22)31-6-4-5-16(31)21(24)32/h7-8,11-12,16,25H,4-6,9-10H2,1-3H3,(H2,24,32)(H,27,28,29)/t16-/m0/s1.
What are the key properties of (2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 480.53 g/mol, XLogP of 1.49, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 142498180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).