1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[6-ethyl-5-(3-fluoro-3-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enyl]-5-ethoxypyridin-2-one

C24H35FN6O2 — CID 162730182

IUPAC1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[6-ethyl-5-(3-fluoro-3-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enyl]-5-ethoxypyridin-2-one
SMILESCCOc1ccc(=O)n(C/C(=C(/N)c2ccc(N3CCCC(C)(F)C3)c(CC)n2)N(C)N)c1
InChIInChI=1S/C24H35FN6O2/c1-5-18-20(30-13-7-12-24(3,25)16-30)10-9-19(28-18)23(26)21(29(4)27)15-31-14-17(33-6-2)8-11-22(31)32/h8-11,14H,5-7,12-13,15-16,26-27H2,1-4H3/b23-21-
InChIKeyPCFLCHCPEWOYNU-LNVKXUELSA-N
MW458.58 g/mol
LogP2.67
Rot. Bonds8

About 1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[6-ethyl-5-(3-fluoro-3-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enyl]-5-ethoxypyridin-2-one

1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[6-ethyl-5-(3-fluoro-3-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enyl]-5-ethoxypyridin-2-one (PubChem CID 162730182) has the molecular formula C24H35FN6O2 and a molecular weight of 458.58 g/mol. Its IUPAC name is 1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[6-ethyl-5-(3-fluoro-3-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enyl]-5-ethoxypyridin-2-one.

Molecular Properties

Compound Name1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[6-ethyl-5-(3-fluoro-3-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enyl]-5-ethoxypyridin-2-one
PubChem CID162730182
Molecular FormulaC24H35FN6O2
Molecular Weight458.58 g/mol
Exact Mass458.28
IUPAC Name1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[6-ethyl-5-(3-fluoro-3-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enyl]-5-ethoxypyridin-2-one
SMILESCCOc1ccc(=O)n(C/C(=C(/N)c2ccc(N3CCCC(C)(F)C3)c(CC)n2)N(C)N)c1
InChIInChI=1S/C24H35FN6O2/c1-5-18-20(30-13-7-12-24(3,25)16-30)10-9-19(28-18)23(26)21(29(4)27)15-31-14-17(33-6-2)8-11-22(31)32/h8-11,14H,5-7,12-13,15-16,26-27H2,1-4H3/b23-21-
InChIKeyPCFLCHCPEWOYNU-LNVKXUELSA-N
XLogP2.67
TPSA102.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[6-ethyl-5-(3-fluoro-3-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enyl]-5-ethoxypyridin-2-one?
The IUPAC name of 1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[6-ethyl-5-(3-fluoro-3-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enyl]-5-ethoxypyridin-2-one (CID 162730182) is 1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[6-ethyl-5-(3-fluoro-3-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enyl]-5-ethoxypyridin-2-one.
What is the SMILES notation for 1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[6-ethyl-5-(3-fluoro-3-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enyl]-5-ethoxypyridin-2-one?
The canonical SMILES for 1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[6-ethyl-5-(3-fluoro-3-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enyl]-5-ethoxypyridin-2-one is CCOc1ccc(=O)n(C/C(=C(/N)c2ccc(N3CCCC(C)(F)C3)c(CC)n2)N(C)N)c1.
What is the InChIKey of 1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[6-ethyl-5-(3-fluoro-3-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enyl]-5-ethoxypyridin-2-one?
The InChIKey is PCFLCHCPEWOYNU-LNVKXUELSA-N. The full InChI is InChI=1S/C24H35FN6O2/c1-5-18-20(30-13-7-12-24(3,25)16-30)10-9-19(28-18)23(26)21(29(4)27)15-31-14-17(33-6-2)8-11-22(31)32/h8-11,14H,5-7,12-13,15-16,26-27H2,1-4H3/b23-21-.
What are the key properties of 1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[6-ethyl-5-(3-fluoro-3-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enyl]-5-ethoxypyridin-2-one?
1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[6-ethyl-5-(3-fluoro-3-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enyl]-5-ethoxypyridin-2-one has a molecular weight of 458.58 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[6-ethyl-5-(3-fluoro-3-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enyl]-5-ethoxypyridin-2-one is sourced from PubChem (CID 162730182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).