4-[[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]amino]-N-prop-2-enyl-2-(3-pyridin-3-ylanilino)pyrimidine-5-carboxamide;molecular hydrogen

C30H34N8O2 — CID 172628794

About 4-[[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]amino]-N-prop-2-enyl-2-(3-pyridin-3-ylanilino)pyrimidine-5-carboxamide;molecular hydrogen

4-[[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]amino]-N-prop-2-enyl-2-(3-pyridin-3-ylanilino)pyrimidine-5-carboxamide;molecular hydrogen (PubChem CID 172628794) has the molecular formula C30H34N8O2 and a molecular weight of 538.66 g/mol. Its IUPAC name is 4-[[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]amino]-N-prop-2-enyl-2-(3-pyridin-3-ylanilino)pyrimidine-5-carboxamide;molecular hydrogen.

Molecular Properties

• Compound Name: 4-[[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]amino]-N-prop-2-enyl-2-(3-pyridin-3-ylanilino)pyrimidine-5-carboxamide;molecular hydrogen
• PubChem CID: 172628794
• Molecular Formula: C30H34N8O2
• Molecular Weight: 538.66 g/mol
• Exact Mass: 538.28
• IUPAC Name: 4-[[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]amino]-N-prop-2-enyl-2-(3-pyridin-3-ylanilino)pyrimidine-5-carboxamide;molecular hydrogen
• SMILES: C=CCNC(=O)c1cnc(Nc2cccc(-c3cccnc3)c2)nc1Nc1cccc(OC2CCN(C)CC2)n1.[H][H]
• InChI: InChI=1S/C30H32N8O2.H2/c1-3-14-32-29(39)25-20-33-30(34-23-9-4-7-21(18-23)22-8-6-15-31-19-22)37-28(25)36-26-10-5-11-27(35-26)40-24-12-16-38(2)17-13-24;/h3-11,15,18-20,24H,1,12-14,16-17H2,2H3,(H,32,39)(H2,33,34,35,36,37);1H
• InChIKey: NOMZVGPVUNORKJ-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 117.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.66
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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]-N-prop-2-enyl-2-(3-pyridin-3-ylanilino)pyrimidine-5-carboxamide;molecular hydrogen?

The IUPAC name of 4-[[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]amino]-N-prop-2-enyl-2-(3-pyridin-3-ylanilino)pyrimidine-5-carboxamide;molecular hydrogen (CID 172628794) is 4-[[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]amino]-N-prop-2-enyl-2-(3-pyridin-3-ylanilino)pyrimidine-5-carboxamide;molecular hydrogen.

What is the SMILES notation for 4-[[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]amino]-N-prop-2-enyl-2-(3-pyridin-3-ylanilino)pyrimidine-5-carboxamide;molecular hydrogen?

The canonical SMILES for 4-[[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]amino]-N-prop-2-enyl-2-(3-pyridin-3-ylanilino)pyrimidine-5-carboxamide;molecular hydrogen is C=CCNC(=O)c1cnc(Nc2cccc(-c3cccnc3)c2)nc1Nc1cccc(OC2CCN(C)CC2)n1.[H][H].

What is the InChIKey of 4-[[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]amino]-N-prop-2-enyl-2-(3-pyridin-3-ylanilino)pyrimidine-5-carboxamide;molecular hydrogen?

The InChIKey is NOMZVGPVUNORKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N8O2.H2/c1-3-14-32-29(39)25-20-33-30(34-23-9-4-7-21(18-23)22-8-6-15-31-19-22)37-28(25)36-26-10-5-11-27(35-26)40-24-12-16-38(2)17-13-24;/h3-11,15,18-20,24H,1,12-14,16-17H2,2H3,(H,32,39)(H2,33,34,35,36,37);1H.

What are the key properties of 4-[[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]amino]-N-prop-2-enyl-2-(3-pyridin-3-ylanilino)pyrimidine-5-carboxamide;molecular hydrogen?

4-[[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]amino]-N-prop-2-enyl-2-(3-pyridin-3-ylanilino)pyrimidine-5-carboxamide;molecular hydrogen has a molecular weight of 538.66 g/mol, XLogP of 5.06, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]amino]-N-prop-2-enyl-2-(3-pyridin-3-ylanilino)pyrimidine-5-carboxamide;molecular hydrogen is sourced from PubChem (CID 172628794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).