1-[4-[[5-chloro-4-[2-[ethylamino(methoxy)methyl]anilino]pyrimidin-2-yl]amino]-3-ethoxyphenyl]piperidine-4-carboxamide

C28H36ClN7O3 — CID 143003273

About 1-[4-[[5-chloro-4-[2-[ethylamino(methoxy)methyl]anilino]pyrimidin-2-yl]amino]-3-ethoxyphenyl]piperidine-4-carboxamide

1-[4-[[5-chloro-4-[2-[ethylamino(methoxy)methyl]anilino]pyrimidin-2-yl]amino]-3-ethoxyphenyl]piperidine-4-carboxamide (PubChem CID 143003273) has the molecular formula C28H36ClN7O3 and a molecular weight of 554.10 g/mol. Its IUPAC name is 1-[4-[[5-chloro-4-[2-[ethylamino(methoxy)methyl]anilino]pyrimidin-2-yl]amino]-3-ethoxyphenyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[[5-chloro-4-[2-[ethylamino(methoxy)methyl]anilino]pyrimidin-2-yl]amino]-3-ethoxyphenyl]piperidine-4-carboxamide
• PubChem CID: 143003273
• Molecular Formula: C28H36ClN7O3
• Molecular Weight: 554.10 g/mol
• Exact Mass: 553.26
• IUPAC Name: 1-[4-[[5-chloro-4-[2-[ethylamino(methoxy)methyl]anilino]pyrimidin-2-yl]amino]-3-ethoxyphenyl]piperidine-4-carboxamide
• SMILES: CCNC(OC)c1ccccc1Nc1nc(Nc2ccc(N3CCC(C(N)=O)CC3)cc2OCC)ncc1Cl
• InChI: InChI=1S/C28H36ClN7O3/c1-4-31-27(38-3)20-8-6-7-9-22(20)33-26-21(29)17-32-28(35-26)34-23-11-10-19(16-24(23)39-5-2)36-14-12-18(13-15-36)25(30)37/h6-11,16-18,27,31H,4-5,12-15H2,1-3H3,(H2,30,37)(H2,32,33,34,35)
• InChIKey: FVKJVDMIPHVUKG-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 126.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.10
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-chloro-4-[2-[ethylamino(methoxy)methyl]anilino]pyrimidin-2-yl]amino]-3-ethoxyphenyl]piperidine-4-carboxamide?

The IUPAC name of 1-[4-[[5-chloro-4-[2-[ethylamino(methoxy)methyl]anilino]pyrimidin-2-yl]amino]-3-ethoxyphenyl]piperidine-4-carboxamide (CID 143003273) is 1-[4-[[5-chloro-4-[2-[ethylamino(methoxy)methyl]anilino]pyrimidin-2-yl]amino]-3-ethoxyphenyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[4-[[5-chloro-4-[2-[ethylamino(methoxy)methyl]anilino]pyrimidin-2-yl]amino]-3-ethoxyphenyl]piperidine-4-carboxamide?

The canonical SMILES for 1-[4-[[5-chloro-4-[2-[ethylamino(methoxy)methyl]anilino]pyrimidin-2-yl]amino]-3-ethoxyphenyl]piperidine-4-carboxamide is CCNC(OC)c1ccccc1Nc1nc(Nc2ccc(N3CCC(C(N)=O)CC3)cc2OCC)ncc1Cl.

What is the InChIKey of 1-[4-[[5-chloro-4-[2-[ethylamino(methoxy)methyl]anilino]pyrimidin-2-yl]amino]-3-ethoxyphenyl]piperidine-4-carboxamide?

The InChIKey is FVKJVDMIPHVUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClN7O3/c1-4-31-27(38-3)20-8-6-7-9-22(20)33-26-21(29)17-32-28(35-26)34-23-11-10-19(16-24(23)39-5-2)36-14-12-18(13-15-36)25(30)37/h6-11,16-18,27,31H,4-5,12-15H2,1-3H3,(H2,30,37)(H2,32,33,34,35).

What are the key properties of 1-[4-[[5-chloro-4-[2-[ethylamino(methoxy)methyl]anilino]pyrimidin-2-yl]amino]-3-ethoxyphenyl]piperidine-4-carboxamide?

1-[4-[[5-chloro-4-[2-[ethylamino(methoxy)methyl]anilino]pyrimidin-2-yl]amino]-3-ethoxyphenyl]piperidine-4-carboxamide has a molecular weight of 554.10 g/mol, XLogP of 4.97, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[5-chloro-4-[2-[ethylamino(methoxy)methyl]anilino]pyrimidin-2-yl]amino]-3-ethoxyphenyl]piperidine-4-carboxamide is sourced from PubChem (CID 143003273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).