3-[3-[2-[amino-[(2-fluorophenyl)methyl]amino]-3-pyridinyl]buta-1,3-dien-2-ylamino]-2-morpholin-4-ylbut-2-enimidamide

C24H30FN7O — CID 173154729

IUPAC3-[3-[2-[amino-[(2-fluorophenyl)methyl]amino]-3-pyridinyl]buta-1,3-dien-2-ylamino]-2-morpholin-4-ylbut-2-enimidamide
SMILES[H]/N=C(\N)C(=C(C)NC(=C)C(=C)c1cccnc1N(N)Cc1ccccc1F)N1CCOCC1
InChIInChI=1S/C24H30FN7O/c1-16(17(2)30-18(3)22(23(26)27)31-11-13-33-14-12-31)20-8-6-10-29-24(20)32(28)15-19-7-4-5-9-21(19)25/h4-10,30H,1-2,11-15,28H2,3H3,(H3,26,27)
InChIKeyHDJFUWOCWWHNPN-UHFFFAOYSA-N
MW451.55 g/mol
LogP2.72
Rot. Bonds9

About 3-[3-[2-[amino-[(2-fluorophenyl)methyl]amino]-3-pyridinyl]buta-1,3-dien-2-ylamino]-2-morpholin-4-ylbut-2-enimidamide

3-[3-[2-[amino-[(2-fluorophenyl)methyl]amino]-3-pyridinyl]buta-1,3-dien-2-ylamino]-2-morpholin-4-ylbut-2-enimidamide (PubChem CID 173154729) has the molecular formula C24H30FN7O and a molecular weight of 451.55 g/mol. Its IUPAC name is 3-[3-[2-[amino-[(2-fluorophenyl)methyl]amino]-3-pyridinyl]buta-1,3-dien-2-ylamino]-2-morpholin-4-ylbut-2-enimidamide.

Molecular Properties

Compound Name3-[3-[2-[amino-[(2-fluorophenyl)methyl]amino]-3-pyridinyl]buta-1,3-dien-2-ylamino]-2-morpholin-4-ylbut-2-enimidamide
PubChem CID173154729
Molecular FormulaC24H30FN7O
Molecular Weight451.55 g/mol
Exact Mass451.25
IUPAC Name3-[3-[2-[amino-[(2-fluorophenyl)methyl]amino]-3-pyridinyl]buta-1,3-dien-2-ylamino]-2-morpholin-4-ylbut-2-enimidamide
SMILES[H]/N=C(\N)C(=C(C)NC(=C)C(=C)c1cccnc1N(N)Cc1ccccc1F)N1CCOCC1
InChIInChI=1S/C24H30FN7O/c1-16(17(2)30-18(3)22(23(26)27)31-11-13-33-14-12-31)20-8-6-10-29-24(20)32(28)15-19-7-4-5-9-21(19)25/h4-10,30H,1-2,11-15,28H2,3H3,(H3,26,27)
InChIKeyHDJFUWOCWWHNPN-UHFFFAOYSA-N
XLogP2.72
TPSA116.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 52.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 3-[3-[2-[amino-[(2-fluorophenyl)methyl]amino]-3-pyridinyl]buta-1,3-dien-2-ylamino]-2-morpholin-4-ylbut-2-enimidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[amino-[(2-fluorophenyl)methyl]amino]-3-pyridinyl]buta-1,3-dien-2-ylamino]-2-morpholin-4-ylbut-2-enimidamide?
The IUPAC name of 3-[3-[2-[amino-[(2-fluorophenyl)methyl]amino]-3-pyridinyl]buta-1,3-dien-2-ylamino]-2-morpholin-4-ylbut-2-enimidamide (CID 173154729) is 3-[3-[2-[amino-[(2-fluorophenyl)methyl]amino]-3-pyridinyl]buta-1,3-dien-2-ylamino]-2-morpholin-4-ylbut-2-enimidamide.
What is the SMILES notation for 3-[3-[2-[amino-[(2-fluorophenyl)methyl]amino]-3-pyridinyl]buta-1,3-dien-2-ylamino]-2-morpholin-4-ylbut-2-enimidamide?
The canonical SMILES for 3-[3-[2-[amino-[(2-fluorophenyl)methyl]amino]-3-pyridinyl]buta-1,3-dien-2-ylamino]-2-morpholin-4-ylbut-2-enimidamide is [H]/N=C(\N)C(=C(C)NC(=C)C(=C)c1cccnc1N(N)Cc1ccccc1F)N1CCOCC1.
What is the InChIKey of 3-[3-[2-[amino-[(2-fluorophenyl)methyl]amino]-3-pyridinyl]buta-1,3-dien-2-ylamino]-2-morpholin-4-ylbut-2-enimidamide?
The InChIKey is HDJFUWOCWWHNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN7O/c1-16(17(2)30-18(3)22(23(26)27)31-11-13-33-14-12-31)20-8-6-10-29-24(20)32(28)15-19-7-4-5-9-21(19)25/h4-10,30H,1-2,11-15,28H2,3H3,(H3,26,27).
What are the key properties of 3-[3-[2-[amino-[(2-fluorophenyl)methyl]amino]-3-pyridinyl]buta-1,3-dien-2-ylamino]-2-morpholin-4-ylbut-2-enimidamide?
3-[3-[2-[amino-[(2-fluorophenyl)methyl]amino]-3-pyridinyl]buta-1,3-dien-2-ylamino]-2-morpholin-4-ylbut-2-enimidamide has a molecular weight of 451.55 g/mol, XLogP of 2.72, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[amino-[(2-fluorophenyl)methyl]amino]-3-pyridinyl]buta-1,3-dien-2-ylamino]-2-morpholin-4-ylbut-2-enimidamide is sourced from PubChem (CID 173154729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).