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

C24H30N8O4 — CID 142498252

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

(2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide (PubChem CID 142498252) has the molecular formula C24H30N8O4 and a molecular weight of 494.56 g/mol. Its IUPAC name is (2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[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]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 142498252
• Molecular Formula: C24H30N8O4
• Molecular Weight: 494.56 g/mol
• Exact Mass: 494.24
• IUPAC Name: (2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
• SMILES: COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4C(N)=O)nc4c3CCNC4)c2)cc(OC)c1OC
• InChI: InChI=1S/C24H30N8O4/c1-34-18-9-14(10-19(35-2)21(18)36-3)31-12-20(27-13-31)29-23-15-6-7-26-11-16(15)28-24(30-23)32-8-4-5-17(32)22(25)33/h9-10,12-13,17,26H,4-8,11H2,1-3H3,(H2,25,33)(H,28,29,30)/t17-/m0/s1
• InChIKey: KWWPEOWGZUBLPP-KRWDZBQOSA-N
• XLogP: 1.53
• TPSA: 141.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.56
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-tetrahydropyrido[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]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide (CID 142498252) is (2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[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]-5,6,7,8-tetrahydropyrido[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]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide is COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4C(N)=O)nc4c3CCNC4)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-tetrahydropyrido[3,4-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is KWWPEOWGZUBLPP-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H30N8O4/c1-34-18-9-14(10-19(35-2)21(18)36-3)31-12-20(27-13-31)29-23-15-6-7-26-11-16(15)28-24(30-23)32-8-4-5-17(32)22(25)33/h9-10,12-13,17,26H,4-8,11H2,1-3H3,(H2,25,33)(H,28,29,30)/t17-/m0/s1.

What are the key properties of (2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide?

(2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 494.56 g/mol, XLogP of 1.53, 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]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 142498252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).