[5-chloro-6-[(6-ethoxy-3-pyridinyl)amino]-3-pyridinyl]-piperidin-1-ylmethanone;[5-chloro-6-[methoxy(pyridin-3-yl)amino]-3-pyridinyl]-piperidin-1-ylmethanone

C35H40Cl2N8O4 — CID 87684259

IUPAC[5-chloro-6-[(6-ethoxy-3-pyridinyl)amino]-3-pyridinyl]-piperidin-1-ylmethanone;[5-chloro-6-[methoxy(pyridin-3-yl)amino]-3-pyridinyl]-piperidin-1-ylmethanone
SMILESCCOc1ccc(Nc2ncc(C(=O)N3CCCCC3)cc2Cl)cn1.CON(c1cccnc1)c1ncc(C(=O)N2CCCCC2)cc1Cl
InChIInChI=1S/C18H21ClN4O2.C17H19ClN4O2/c1-2-25-16-7-6-14(12-20-16)22-17-15(19)10-13(11-21-17)18(24)23-8-4-3-5-9-23;1-24-22(14-6-5-7-19-12-14)16-15(18)10-13(11-20-16)17(23)21-8-3-2-4-9-21/h6-7,10-12H,2-5,8-9H2,1H3,(H,21,22);5-7,10-12H,2-4,8-9H2,1H3
InChIKeyJEDPEOOFHAZNKV-UHFFFAOYSA-N
MW707.66 g/mol
LogP7.35
Rot. Bonds9

About [5-chloro-6-[(6-ethoxy-3-pyridinyl)amino]-3-pyridinyl]-piperidin-1-ylmethanone;[5-chloro-6-[methoxy(pyridin-3-yl)amino]-3-pyridinyl]-piperidin-1-ylmethanone

[5-chloro-6-[(6-ethoxy-3-pyridinyl)amino]-3-pyridinyl]-piperidin-1-ylmethanone;[5-chloro-6-[methoxy(pyridin-3-yl)amino]-3-pyridinyl]-piperidin-1-ylmethanone (PubChem CID 87684259) has the molecular formula C35H40Cl2N8O4 and a molecular weight of 707.66 g/mol. Its IUPAC name is [5-chloro-6-[(6-ethoxy-3-pyridinyl)amino]-3-pyridinyl]-piperidin-1-ylmethanone;[5-chloro-6-[methoxy(pyridin-3-yl)amino]-3-pyridinyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[5-chloro-6-[(6-ethoxy-3-pyridinyl)amino]-3-pyridinyl]-piperidin-1-ylmethanone;[5-chloro-6-[methoxy(pyridin-3-yl)amino]-3-pyridinyl]-piperidin-1-ylmethanone
PubChem CID87684259
Molecular FormulaC35H40Cl2N8O4
Molecular Weight707.66 g/mol
Exact Mass706.25
IUPAC Name[5-chloro-6-[(6-ethoxy-3-pyridinyl)amino]-3-pyridinyl]-piperidin-1-ylmethanone;[5-chloro-6-[methoxy(pyridin-3-yl)amino]-3-pyridinyl]-piperidin-1-ylmethanone
SMILESCCOc1ccc(Nc2ncc(C(=O)N3CCCCC3)cc2Cl)cn1.CON(c1cccnc1)c1ncc(C(=O)N2CCCCC2)cc1Cl
InChIInChI=1S/C18H21ClN4O2.C17H19ClN4O2/c1-2-25-16-7-6-14(12-20-16)22-17-15(19)10-13(11-21-17)18(24)23-8-4-3-5-9-23;1-24-22(14-6-5-7-19-12-14)16-15(18)10-13(11-20-16)17(23)21-8-3-2-4-9-21/h6-7,10-12H,2-5,8-9H2,1H3,(H,21,22);5-7,10-12H,2-4,8-9H2,1H3
InChIKeyJEDPEOOFHAZNKV-UHFFFAOYSA-N
XLogP7.35
TPSA125.91 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.66
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-6-[(6-ethoxy-3-pyridinyl)amino]-3-pyridinyl]-piperidin-1-ylmethanone;[5-chloro-6-[methoxy(pyridin-3-yl)amino]-3-pyridinyl]-piperidin-1-ylmethanone?
The IUPAC name of [5-chloro-6-[(6-ethoxy-3-pyridinyl)amino]-3-pyridinyl]-piperidin-1-ylmethanone;[5-chloro-6-[methoxy(pyridin-3-yl)amino]-3-pyridinyl]-piperidin-1-ylmethanone (CID 87684259) is [5-chloro-6-[(6-ethoxy-3-pyridinyl)amino]-3-pyridinyl]-piperidin-1-ylmethanone;[5-chloro-6-[methoxy(pyridin-3-yl)amino]-3-pyridinyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [5-chloro-6-[(6-ethoxy-3-pyridinyl)amino]-3-pyridinyl]-piperidin-1-ylmethanone;[5-chloro-6-[methoxy(pyridin-3-yl)amino]-3-pyridinyl]-piperidin-1-ylmethanone?
The canonical SMILES for [5-chloro-6-[(6-ethoxy-3-pyridinyl)amino]-3-pyridinyl]-piperidin-1-ylmethanone;[5-chloro-6-[methoxy(pyridin-3-yl)amino]-3-pyridinyl]-piperidin-1-ylmethanone is CCOc1ccc(Nc2ncc(C(=O)N3CCCCC3)cc2Cl)cn1.CON(c1cccnc1)c1ncc(C(=O)N2CCCCC2)cc1Cl.
What is the InChIKey of [5-chloro-6-[(6-ethoxy-3-pyridinyl)amino]-3-pyridinyl]-piperidin-1-ylmethanone;[5-chloro-6-[methoxy(pyridin-3-yl)amino]-3-pyridinyl]-piperidin-1-ylmethanone?
The InChIKey is JEDPEOOFHAZNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O2.C17H19ClN4O2/c1-2-25-16-7-6-14(12-20-16)22-17-15(19)10-13(11-21-17)18(24)23-8-4-3-5-9-23;1-24-22(14-6-5-7-19-12-14)16-15(18)10-13(11-20-16)17(23)21-8-3-2-4-9-21/h6-7,10-12H,2-5,8-9H2,1H3,(H,21,22);5-7,10-12H,2-4,8-9H2,1H3.
What are the key properties of [5-chloro-6-[(6-ethoxy-3-pyridinyl)amino]-3-pyridinyl]-piperidin-1-ylmethanone;[5-chloro-6-[methoxy(pyridin-3-yl)amino]-3-pyridinyl]-piperidin-1-ylmethanone?
[5-chloro-6-[(6-ethoxy-3-pyridinyl)amino]-3-pyridinyl]-piperidin-1-ylmethanone;[5-chloro-6-[methoxy(pyridin-3-yl)amino]-3-pyridinyl]-piperidin-1-ylmethanone has a molecular weight of 707.66 g/mol, XLogP of 7.35, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-6-[(6-ethoxy-3-pyridinyl)amino]-3-pyridinyl]-piperidin-1-ylmethanone;[5-chloro-6-[methoxy(pyridin-3-yl)amino]-3-pyridinyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 87684259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).