(E)-2-[N'-(2-fluoro-6-methoxy-4-pyridinyl)carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide;pent-1-yne

C20H28FN5O3 — CID 156791258

IUPAC(E)-2-[N'-(2-fluoro-6-methoxy-4-pyridinyl)carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide;pent-1-yne
SMILESC#CCCC.COc1cc(/N=C(N)/C(=C\NC2CCCOC2)C(N)=O)cc(F)n1
InChIInChI=1S/C15H20FN5O3.C5H8/c1-23-13-6-10(5-12(16)21-13)20-14(17)11(15(18)22)7-19-9-3-2-4-24-8-9;1-3-5-4-2/h5-7,9,19H,2-4,8H2,1H3,(H2,18,22)(H2,17,20,21);1H,4-5H2,2H3/b11-7+;
InChIKeyPWUXEHYNCXQNFX-RVDQCCQOSA-N
MW405.47 g/mol
LogP1.78
Rot. Bonds7

About (E)-2-[N'-(2-fluoro-6-methoxy-4-pyridinyl)carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide;pent-1-yne

(E)-2-[N'-(2-fluoro-6-methoxy-4-pyridinyl)carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide;pent-1-yne (PubChem CID 156791258) has the molecular formula C20H28FN5O3 and a molecular weight of 405.47 g/mol. Its IUPAC name is (E)-2-[N'-(2-fluoro-6-methoxy-4-pyridinyl)carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide;pent-1-yne.

Molecular Properties

Compound Name(E)-2-[N'-(2-fluoro-6-methoxy-4-pyridinyl)carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide;pent-1-yne
PubChem CID156791258
Molecular FormulaC20H28FN5O3
Molecular Weight405.47 g/mol
Exact Mass405.22
IUPAC Name(E)-2-[N'-(2-fluoro-6-methoxy-4-pyridinyl)carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide;pent-1-yne
SMILESC#CCCC.COc1cc(/N=C(N)/C(=C\NC2CCCOC2)C(N)=O)cc(F)n1
InChIInChI=1S/C15H20FN5O3.C5H8/c1-23-13-6-10(5-12(16)21-13)20-14(17)11(15(18)22)7-19-9-3-2-4-24-8-9;1-3-5-4-2/h5-7,9,19H,2-4,8H2,1H3,(H2,18,22)(H2,17,20,21);1H,4-5H2,2H3/b11-7+;
InChIKeyPWUXEHYNCXQNFX-RVDQCCQOSA-N
XLogP1.78
TPSA124.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[N'-(2-fluoro-6-methoxy-4-pyridinyl)carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide;pent-1-yne?
The IUPAC name of (E)-2-[N'-(2-fluoro-6-methoxy-4-pyridinyl)carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide;pent-1-yne (CID 156791258) is (E)-2-[N'-(2-fluoro-6-methoxy-4-pyridinyl)carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide;pent-1-yne.
What is the SMILES notation for (E)-2-[N'-(2-fluoro-6-methoxy-4-pyridinyl)carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide;pent-1-yne?
The canonical SMILES for (E)-2-[N'-(2-fluoro-6-methoxy-4-pyridinyl)carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide;pent-1-yne is C#CCCC.COc1cc(/N=C(N)/C(=C\NC2CCCOC2)C(N)=O)cc(F)n1.
What is the InChIKey of (E)-2-[N'-(2-fluoro-6-methoxy-4-pyridinyl)carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide;pent-1-yne?
The InChIKey is PWUXEHYNCXQNFX-RVDQCCQOSA-N. The full InChI is InChI=1S/C15H20FN5O3.C5H8/c1-23-13-6-10(5-12(16)21-13)20-14(17)11(15(18)22)7-19-9-3-2-4-24-8-9;1-3-5-4-2/h5-7,9,19H,2-4,8H2,1H3,(H2,18,22)(H2,17,20,21);1H,4-5H2,2H3/b11-7+;.
What are the key properties of (E)-2-[N'-(2-fluoro-6-methoxy-4-pyridinyl)carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide;pent-1-yne?
(E)-2-[N'-(2-fluoro-6-methoxy-4-pyridinyl)carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide;pent-1-yne has a molecular weight of 405.47 g/mol, XLogP of 1.78, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[N'-(2-fluoro-6-methoxy-4-pyridinyl)carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide;pent-1-yne is sourced from PubChem (CID 156791258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).