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;ethane

C29H52FN5O2S — CID 170616565

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;ethane
SMILESC=N/C=C(\N/C=C(\C(=C)OC)S(=O)C(C)(C)C)c1cc(F)nc(NCC2CCNCC2)c1.CC.CC.CC
InChIInChI=1S/C23H34FN5O2S.3C2H6/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;3*1-2/h11-12,14-15,17,26-27H,1,5,7-10,13H2,2-4,6H3,(H,28,29);3*1-2H3/b19-14-,20-15+;;;
InChIKeyNHGIPJJJRHAZNE-OQAGWHSASA-N
MW553.83 g/mol
LogP6.85
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;ethane

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;ethane (PubChem CID 170616565) has the molecular formula C29H52FN5O2S and a molecular weight of 553.83 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;ethane.

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;ethane
PubChem CID170616565
Molecular FormulaC29H52FN5O2S
Molecular Weight553.83 g/mol
Exact Mass553.38
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;ethane
SMILESC=N/C=C(\N/C=C(\C(=C)OC)S(=O)C(C)(C)C)c1cc(F)nc(NCC2CCNCC2)c1.CC.CC.CC
InChIInChI=1S/C23H34FN5O2S.3C2H6/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;3*1-2/h11-12,14-15,17,26-27H,1,5,7-10,13H2,2-4,6H3,(H,28,29);3*1-2H3/b19-14-,20-15+;;;
InChIKeyNHGIPJJJRHAZNE-OQAGWHSASA-N
XLogP6.85
TPSA87.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.83
LogP ≤ 56.85
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;ethane?
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;ethane (CID 170616565) 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;ethane.
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;ethane?
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;ethane is C=N/C=C(\N/C=C(\C(=C)OC)S(=O)C(C)(C)C)c1cc(F)nc(NCC2CCNCC2)c1.CC.CC.CC.
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;ethane?
The InChIKey is NHGIPJJJRHAZNE-OQAGWHSASA-N. The full InChI is InChI=1S/C23H34FN5O2S.3C2H6/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;3*1-2/h11-12,14-15,17,26-27H,1,5,7-10,13H2,2-4,6H3,(H,28,29);3*1-2H3/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;ethane?
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;ethane has a molecular weight of 553.83 g/mol, XLogP of 6.85, 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;ethane is sourced from PubChem (CID 170616565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).