4-[[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]amino]-2-[3-(trihydroxymethyl)anilino]pyrimidine-5-carbaldehyde;N-methylprop-2-en-1-amine

C27H35N7O5 — CID 172628759

About 4-[[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]amino]-2-[3-(trihydroxymethyl)anilino]pyrimidine-5-carbaldehyde;N-methylprop-2-en-1-amine

4-[[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]amino]-2-[3-(trihydroxymethyl)anilino]pyrimidine-5-carbaldehyde;N-methylprop-2-en-1-amine (PubChem CID 172628759) has the molecular formula C27H35N7O5 and a molecular weight of 537.62 g/mol. Its IUPAC name is 4-[[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]amino]-2-[3-(trihydroxymethyl)anilino]pyrimidine-5-carbaldehyde;N-methylprop-2-en-1-amine.

Molecular Properties

• Compound Name: 4-[[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]amino]-2-[3-(trihydroxymethyl)anilino]pyrimidine-5-carbaldehyde;N-methylprop-2-en-1-amine
• PubChem CID: 172628759
• Molecular Formula: C27H35N7O5
• Molecular Weight: 537.62 g/mol
• Exact Mass: 537.27
• IUPAC Name: 4-[[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]amino]-2-[3-(trihydroxymethyl)anilino]pyrimidine-5-carbaldehyde;N-methylprop-2-en-1-amine
• SMILES: C=CCNC.CN1CCC(Oc2cccc(Nc3nc(Nc4cccc(C(O)(O)O)c4)ncc3C=O)n2)CC1
• InChI: InChI=1S/C23H26N6O5.C4H9N/c1-29-10-8-18(9-11-29)34-20-7-3-6-19(26-20)27-21-15(14-30)13-24-22(28-21)25-17-5-2-4-16(12-17)23(31,32)33;1-3-4-5-2/h2-7,12-14,18,31-33H,8-11H2,1H3,(H2,24,25,26,27,28);3,5H,1,4H2,2H3
• InChIKey: JWIFPUSHQMBVNV-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 164.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	537.62
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]amino]-2-[3-(trihydroxymethyl)anilino]pyrimidine-5-carbaldehyde;N-methylprop-2-en-1-amine?

The IUPAC name of 4-[[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]amino]-2-[3-(trihydroxymethyl)anilino]pyrimidine-5-carbaldehyde;N-methylprop-2-en-1-amine (CID 172628759) is 4-[[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]amino]-2-[3-(trihydroxymethyl)anilino]pyrimidine-5-carbaldehyde;N-methylprop-2-en-1-amine.

What is the SMILES notation for 4-[[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]amino]-2-[3-(trihydroxymethyl)anilino]pyrimidine-5-carbaldehyde;N-methylprop-2-en-1-amine?

The canonical SMILES for 4-[[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]amino]-2-[3-(trihydroxymethyl)anilino]pyrimidine-5-carbaldehyde;N-methylprop-2-en-1-amine is C=CCNC.CN1CCC(Oc2cccc(Nc3nc(Nc4cccc(C(O)(O)O)c4)ncc3C=O)n2)CC1.

What is the InChIKey of 4-[[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]amino]-2-[3-(trihydroxymethyl)anilino]pyrimidine-5-carbaldehyde;N-methylprop-2-en-1-amine?

The InChIKey is JWIFPUSHQMBVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O5.C4H9N/c1-29-10-8-18(9-11-29)34-20-7-3-6-19(26-20)27-21-15(14-30)13-24-22(28-21)25-17-5-2-4-16(12-17)23(31,32)33;1-3-4-5-2/h2-7,12-14,18,31-33H,8-11H2,1H3,(H2,24,25,26,27,28);3,5H,1,4H2,2H3.

What are the key properties of 4-[[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]amino]-2-[3-(trihydroxymethyl)anilino]pyrimidine-5-carbaldehyde;N-methylprop-2-en-1-amine?

4-[[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]amino]-2-[3-(trihydroxymethyl)anilino]pyrimidine-5-carbaldehyde;N-methylprop-2-en-1-amine has a molecular weight of 537.62 g/mol, XLogP of 2.12, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]amino]-2-[3-(trihydroxymethyl)anilino]pyrimidine-5-carbaldehyde;N-methylprop-2-en-1-amine is sourced from PubChem (CID 172628759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).