(Z,4Z)-4-[[[(Z)-3-amino-2-[amino(methyl)amino]-3-[6-ethyl-5-(3-fluoropiperidin-1-yl)-2-pyridinyl]prop-2-enyl]-methylamino]methylidene]non-2-enal

C27H43FN6O — CID 162730170

IUPAC(Z,4Z)-4-[[[(Z)-3-amino-2-[amino(methyl)amino]-3-[6-ethyl-5-(3-fluoropiperidin-1-yl)-2-pyridinyl]prop-2-enyl]-methylamino]methylidene]non-2-enal
SMILESCCCCCC(/C=C\C=O)=C/N(C)C/C(=C(/N)c1ccc(N2CCCC(F)C2)c(CC)n1)N(C)N
InChIInChI=1S/C27H43FN6O/c1-5-7-8-11-21(12-10-17-35)18-32(3)20-26(33(4)30)27(29)24-14-15-25(23(6-2)31-24)34-16-9-13-22(28)19-34/h10,12,14-15,17-18,22H,5-9,11,13,16,19-20,29-30H2,1-4H3/b12-10-,21-18-,27-26-
InChIKeyQPPBVCKSOHQMRZ-KINGZOEGSA-N
MW486.68 g/mol
LogP4.17
Rot. Bonds13

About (Z,4Z)-4-[[[(Z)-3-amino-2-[amino(methyl)amino]-3-[6-ethyl-5-(3-fluoropiperidin-1-yl)-2-pyridinyl]prop-2-enyl]-methylamino]methylidene]non-2-enal

(Z,4Z)-4-[[[(Z)-3-amino-2-[amino(methyl)amino]-3-[6-ethyl-5-(3-fluoropiperidin-1-yl)-2-pyridinyl]prop-2-enyl]-methylamino]methylidene]non-2-enal (PubChem CID 162730170) has the molecular formula C27H43FN6O and a molecular weight of 486.68 g/mol. Its IUPAC name is (Z,4Z)-4-[[[(Z)-3-amino-2-[amino(methyl)amino]-3-[6-ethyl-5-(3-fluoropiperidin-1-yl)-2-pyridinyl]prop-2-enyl]-methylamino]methylidene]non-2-enal.

Molecular Properties

Compound Name(Z,4Z)-4-[[[(Z)-3-amino-2-[amino(methyl)amino]-3-[6-ethyl-5-(3-fluoropiperidin-1-yl)-2-pyridinyl]prop-2-enyl]-methylamino]methylidene]non-2-enal
PubChem CID162730170
Molecular FormulaC27H43FN6O
Molecular Weight486.68 g/mol
Exact Mass486.35
IUPAC Name(Z,4Z)-4-[[[(Z)-3-amino-2-[amino(methyl)amino]-3-[6-ethyl-5-(3-fluoropiperidin-1-yl)-2-pyridinyl]prop-2-enyl]-methylamino]methylidene]non-2-enal
SMILESCCCCCC(/C=C\C=O)=C/N(C)C/C(=C(/N)c1ccc(N2CCCC(F)C2)c(CC)n1)N(C)N
InChIInChI=1S/C27H43FN6O/c1-5-7-8-11-21(12-10-17-35)18-32(3)20-26(33(4)30)27(29)24-14-15-25(23(6-2)31-24)34-16-9-13-22(28)19-34/h10,12,14-15,17-18,22H,5-9,11,13,16,19-20,29-30H2,1-4H3/b12-10-,21-18-,27-26-
InChIKeyQPPBVCKSOHQMRZ-KINGZOEGSA-N
XLogP4.17
TPSA91.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.68
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 (Z,4Z)-4-[[[(Z)-3-amino-2-[amino(methyl)amino]-3-[6-ethyl-5-(3-fluoropiperidin-1-yl)-2-pyridinyl]prop-2-enyl]-methylamino]methylidene]non-2-enal?
The IUPAC name of (Z,4Z)-4-[[[(Z)-3-amino-2-[amino(methyl)amino]-3-[6-ethyl-5-(3-fluoropiperidin-1-yl)-2-pyridinyl]prop-2-enyl]-methylamino]methylidene]non-2-enal (CID 162730170) is (Z,4Z)-4-[[[(Z)-3-amino-2-[amino(methyl)amino]-3-[6-ethyl-5-(3-fluoropiperidin-1-yl)-2-pyridinyl]prop-2-enyl]-methylamino]methylidene]non-2-enal.
What is the SMILES notation for (Z,4Z)-4-[[[(Z)-3-amino-2-[amino(methyl)amino]-3-[6-ethyl-5-(3-fluoropiperidin-1-yl)-2-pyridinyl]prop-2-enyl]-methylamino]methylidene]non-2-enal?
The canonical SMILES for (Z,4Z)-4-[[[(Z)-3-amino-2-[amino(methyl)amino]-3-[6-ethyl-5-(3-fluoropiperidin-1-yl)-2-pyridinyl]prop-2-enyl]-methylamino]methylidene]non-2-enal is CCCCCC(/C=C\C=O)=C/N(C)C/C(=C(/N)c1ccc(N2CCCC(F)C2)c(CC)n1)N(C)N.
What is the InChIKey of (Z,4Z)-4-[[[(Z)-3-amino-2-[amino(methyl)amino]-3-[6-ethyl-5-(3-fluoropiperidin-1-yl)-2-pyridinyl]prop-2-enyl]-methylamino]methylidene]non-2-enal?
The InChIKey is QPPBVCKSOHQMRZ-KINGZOEGSA-N. The full InChI is InChI=1S/C27H43FN6O/c1-5-7-8-11-21(12-10-17-35)18-32(3)20-26(33(4)30)27(29)24-14-15-25(23(6-2)31-24)34-16-9-13-22(28)19-34/h10,12,14-15,17-18,22H,5-9,11,13,16,19-20,29-30H2,1-4H3/b12-10-,21-18-,27-26-.
What are the key properties of (Z,4Z)-4-[[[(Z)-3-amino-2-[amino(methyl)amino]-3-[6-ethyl-5-(3-fluoropiperidin-1-yl)-2-pyridinyl]prop-2-enyl]-methylamino]methylidene]non-2-enal?
(Z,4Z)-4-[[[(Z)-3-amino-2-[amino(methyl)amino]-3-[6-ethyl-5-(3-fluoropiperidin-1-yl)-2-pyridinyl]prop-2-enyl]-methylamino]methylidene]non-2-enal has a molecular weight of 486.68 g/mol, XLogP of 4.17, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,4Z)-4-[[[(Z)-3-amino-2-[amino(methyl)amino]-3-[6-ethyl-5-(3-fluoropiperidin-1-yl)-2-pyridinyl]prop-2-enyl]-methylamino]methylidene]non-2-enal is sourced from PubChem (CID 162730170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).