(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]hept-2-enal

C25H39FN6O — CID 162729822

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]hept-2-enal
SMILESCCCC(/C=C\C=O)=C/N(C)C/C(=C(/N)c1ccc(N2CCCC(F)C2)c(CC)n1)N(C)N
InChIInChI=1S/C25H39FN6O/c1-5-9-19(10-8-15-33)16-30(3)18-24(31(4)28)25(27)22-12-13-23(21(6-2)29-22)32-14-7-11-20(26)17-32/h8,10,12-13,15-16,20H,5-7,9,11,14,17-18,27-28H2,1-4H3/b10-8-,19-16-,25-24-
InChIKeyXWNLRQTYZJJWQJ-AABUHANASA-N
MW458.63 g/mol
LogP3.39
Rot. Bonds11

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]hept-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]hept-2-enal (PubChem CID 162729822) has the molecular formula C25H39FN6O and a molecular weight of 458.63 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]hept-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]hept-2-enal
PubChem CID162729822
Molecular FormulaC25H39FN6O
Molecular Weight458.63 g/mol
Exact Mass458.32
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]hept-2-enal
SMILESCCCC(/C=C\C=O)=C/N(C)C/C(=C(/N)c1ccc(N2CCCC(F)C2)c(CC)n1)N(C)N
InChIInChI=1S/C25H39FN6O/c1-5-9-19(10-8-15-33)16-30(3)18-24(31(4)28)25(27)22-12-13-23(21(6-2)29-22)32-14-7-11-20(26)17-32/h8,10,12-13,15-16,20H,5-7,9,11,14,17-18,27-28H2,1-4H3/b10-8-,19-16-,25-24-
InChIKeyXWNLRQTYZJJWQJ-AABUHANASA-N
XLogP3.39
TPSA91.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.63
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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'}, {'alert_name': 'polyene', '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]hept-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]hept-2-enal (CID 162729822) 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]hept-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]hept-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]hept-2-enal is CCCC(/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]hept-2-enal?
The InChIKey is XWNLRQTYZJJWQJ-AABUHANASA-N. The full InChI is InChI=1S/C25H39FN6O/c1-5-9-19(10-8-15-33)16-30(3)18-24(31(4)28)25(27)22-12-13-23(21(6-2)29-22)32-14-7-11-20(26)17-32/h8,10,12-13,15-16,20H,5-7,9,11,14,17-18,27-28H2,1-4H3/b10-8-,19-16-,25-24-.
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]hept-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]hept-2-enal has a molecular weight of 458.63 g/mol, XLogP of 3.39, 11 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]hept-2-enal is sourced from PubChem (CID 162729822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).