4-[(Z)-1-[[(1E)-2-tert-butylsulfinyl-3-methoxybuta-1,3-dienyl]amino]-2-(methylideneamino)ethenyl]-6-fluoro-N-(piperidin-4-ylmethyl)pyridin-2-amine

C23H34FN5O2S — CID 170616566

IUPAC4-[(Z)-1-[[(1E)-2-tert-butylsulfinyl-3-methoxybuta-1,3-dienyl]amino]-2-(methylideneamino)ethenyl]-6-fluoro-N-(piperidin-4-ylmethyl)pyridin-2-amine
SMILESC=N/C=C(\N/C=C(\C(=C)OC)S(=O)C(C)(C)C)c1cc(F)nc(NCC2CCNCC2)c1
InChIInChI=1S/C23H34FN5O2S/c1-16(31-6)20(32(30)23(2,3)4)15-27-19(14-25-5)18-11-21(24)29-22(12-18)28-13-17-7-9-26-10-8-17/h11-12,14-15,17,26-27H,1,5,7-10,13H2,2-4,6H3,(H,28,29)/b19-14-,20-15+
InChIKeyMOWZSQKIRIVJGB-FANOUHKGSA-N
MW463.62 g/mol
LogP3.77
Rot. Bonds10

About 4-[(Z)-1-[[(1E)-2-tert-butylsulfinyl-3-methoxybuta-1,3-dienyl]amino]-2-(methylideneamino)ethenyl]-6-fluoro-N-(piperidin-4-ylmethyl)pyridin-2-amine

4-[(Z)-1-[[(1E)-2-tert-butylsulfinyl-3-methoxybuta-1,3-dienyl]amino]-2-(methylideneamino)ethenyl]-6-fluoro-N-(piperidin-4-ylmethyl)pyridin-2-amine (PubChem CID 170616566) has the molecular formula C23H34FN5O2S and a molecular weight of 463.62 g/mol. Its IUPAC name is 4-[(Z)-1-[[(1E)-2-tert-butylsulfinyl-3-methoxybuta-1,3-dienyl]amino]-2-(methylideneamino)ethenyl]-6-fluoro-N-(piperidin-4-ylmethyl)pyridin-2-amine.

Molecular Properties

Compound Name4-[(Z)-1-[[(1E)-2-tert-butylsulfinyl-3-methoxybuta-1,3-dienyl]amino]-2-(methylideneamino)ethenyl]-6-fluoro-N-(piperidin-4-ylmethyl)pyridin-2-amine
PubChem CID170616566
Molecular FormulaC23H34FN5O2S
Molecular Weight463.62 g/mol
Exact Mass463.24
IUPAC Name4-[(Z)-1-[[(1E)-2-tert-butylsulfinyl-3-methoxybuta-1,3-dienyl]amino]-2-(methylideneamino)ethenyl]-6-fluoro-N-(piperidin-4-ylmethyl)pyridin-2-amine
SMILESC=N/C=C(\N/C=C(\C(=C)OC)S(=O)C(C)(C)C)c1cc(F)nc(NCC2CCNCC2)c1
InChIInChI=1S/C23H34FN5O2S/c1-16(31-6)20(32(30)23(2,3)4)15-27-19(14-25-5)18-11-21(24)29-22(12-18)28-13-17-7-9-26-10-8-17/h11-12,14-15,17,26-27H,1,5,7-10,13H2,2-4,6H3,(H,28,29)/b19-14-,20-15+
InChIKeyMOWZSQKIRIVJGB-FANOUHKGSA-N
XLogP3.77
TPSA87.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.62
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-1-[[(1E)-2-tert-butylsulfinyl-3-methoxybuta-1,3-dienyl]amino]-2-(methylideneamino)ethenyl]-6-fluoro-N-(piperidin-4-ylmethyl)pyridin-2-amine?
The IUPAC name of 4-[(Z)-1-[[(1E)-2-tert-butylsulfinyl-3-methoxybuta-1,3-dienyl]amino]-2-(methylideneamino)ethenyl]-6-fluoro-N-(piperidin-4-ylmethyl)pyridin-2-amine (CID 170616566) is 4-[(Z)-1-[[(1E)-2-tert-butylsulfinyl-3-methoxybuta-1,3-dienyl]amino]-2-(methylideneamino)ethenyl]-6-fluoro-N-(piperidin-4-ylmethyl)pyridin-2-amine.
What is the SMILES notation for 4-[(Z)-1-[[(1E)-2-tert-butylsulfinyl-3-methoxybuta-1,3-dienyl]amino]-2-(methylideneamino)ethenyl]-6-fluoro-N-(piperidin-4-ylmethyl)pyridin-2-amine?
The canonical SMILES for 4-[(Z)-1-[[(1E)-2-tert-butylsulfinyl-3-methoxybuta-1,3-dienyl]amino]-2-(methylideneamino)ethenyl]-6-fluoro-N-(piperidin-4-ylmethyl)pyridin-2-amine is C=N/C=C(\N/C=C(\C(=C)OC)S(=O)C(C)(C)C)c1cc(F)nc(NCC2CCNCC2)c1.
What is the InChIKey of 4-[(Z)-1-[[(1E)-2-tert-butylsulfinyl-3-methoxybuta-1,3-dienyl]amino]-2-(methylideneamino)ethenyl]-6-fluoro-N-(piperidin-4-ylmethyl)pyridin-2-amine?
The InChIKey is MOWZSQKIRIVJGB-FANOUHKGSA-N. The full InChI is InChI=1S/C23H34FN5O2S/c1-16(31-6)20(32(30)23(2,3)4)15-27-19(14-25-5)18-11-21(24)29-22(12-18)28-13-17-7-9-26-10-8-17/h11-12,14-15,17,26-27H,1,5,7-10,13H2,2-4,6H3,(H,28,29)/b19-14-,20-15+.
What are the key properties of 4-[(Z)-1-[[(1E)-2-tert-butylsulfinyl-3-methoxybuta-1,3-dienyl]amino]-2-(methylideneamino)ethenyl]-6-fluoro-N-(piperidin-4-ylmethyl)pyridin-2-amine?
4-[(Z)-1-[[(1E)-2-tert-butylsulfinyl-3-methoxybuta-1,3-dienyl]amino]-2-(methylideneamino)ethenyl]-6-fluoro-N-(piperidin-4-ylmethyl)pyridin-2-amine has a molecular weight of 463.62 g/mol, XLogP of 3.77, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-1-[[(1E)-2-tert-butylsulfinyl-3-methoxybuta-1,3-dienyl]amino]-2-(methylideneamino)ethenyl]-6-fluoro-N-(piperidin-4-ylmethyl)pyridin-2-amine is sourced from PubChem (CID 170616566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).