3-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]propanamide

C27H36N8O5 — CID 142497933

About 3-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]propanamide

3-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]propanamide (PubChem CID 142497933) has the molecular formula C27H36N8O5 and a molecular weight of 552.64 g/mol. Its IUPAC name is 3-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]propanamide.

Molecular Properties

• Compound Name: 3-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]propanamide
• PubChem CID: 142497933
• Molecular Formula: C27H36N8O5
• Molecular Weight: 552.64 g/mol
• Exact Mass: 552.28
• IUPAC Name: 3-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]propanamide
• SMILES: COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nc4c3CCN(CCC(N)=O)C4)c2)cc(OC)c1OC
• InChI: InChI=1S/C27H36N8O5/c1-38-21-11-18(12-22(39-2)25(21)40-3)34-14-24(29-16-34)31-26-19-6-9-33(10-7-23(28)37)13-20(19)30-27(32-26)35-8-4-5-17(35)15-36/h11-12,14,16-17,36H,4-10,13,15H2,1-3H3,(H2,28,37)(H,30,31,32)/t17-/m0/s1
• InChIKey: XMWKHMHMVPUFOK-KRWDZBQOSA-N
• XLogP: 1.63
• TPSA: 153.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.64
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]propanamide?

The IUPAC name of 3-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]propanamide (CID 142497933) is 3-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]propanamide.

What is the SMILES notation for 3-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]propanamide?

The canonical SMILES for 3-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]propanamide is COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nc4c3CCN(CCC(N)=O)C4)c2)cc(OC)c1OC.

What is the InChIKey of 3-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]propanamide?

The InChIKey is XMWKHMHMVPUFOK-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H36N8O5/c1-38-21-11-18(12-22(39-2)25(21)40-3)34-14-24(29-16-34)31-26-19-6-9-33(10-7-23(28)37)13-20(19)30-27(32-26)35-8-4-5-17(35)15-36/h11-12,14,16-17,36H,4-10,13,15H2,1-3H3,(H2,28,37)(H,30,31,32)/t17-/m0/s1.

What are the key properties of 3-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]propanamide?

3-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]propanamide has a molecular weight of 552.64 g/mol, XLogP of 1.63, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]propanamide is sourced from PubChem (CID 142497933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).