(Z)-2-amino-3-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl-(methylamino)amino]-N-[[2-fluoro-3-methoxy-6-(triazol-1-yl)phenyl]methyl]prop-2-enamide

C25H28FN9O2 — CID 175621254

About (Z)-2-amino-3-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl-(methylamino)amino]-N-[[2-fluoro-3-methoxy-6-(triazol-1-yl)phenyl]methyl]prop-2-enamide

(Z)-2-amino-3-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl-(methylamino)amino]-N-[[2-fluoro-3-methoxy-6-(triazol-1-yl)phenyl]methyl]prop-2-enamide (PubChem CID 175621254) has the molecular formula C25H28FN9O2 and a molecular weight of 505.56 g/mol. Its IUPAC name is (Z)-2-amino-3-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl-(methylamino)amino]-N-[[2-fluoro-3-methoxy-6-(triazol-1-yl)phenyl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-amino-3-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl-(methylamino)amino]-N-[[2-fluoro-3-methoxy-6-(triazol-1-yl)phenyl]methyl]prop-2-enamide
• PubChem CID: 175621254
• Molecular Formula: C25H28FN9O2
• Molecular Weight: 505.56 g/mol
• Exact Mass: 505.23
• IUPAC Name: (Z)-2-amino-3-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl-(methylamino)amino]-N-[[2-fluoro-3-methoxy-6-(triazol-1-yl)phenyl]methyl]prop-2-enamide
• SMILES: CNN(/C=C(\N)C(=O)NCc1c(-n2ccnn2)ccc(OC)c1F)Cc1cn2cc(C3CC3)ccc2n1
• InChI: InChI=1S/C25H28FN9O2/c1-28-34(14-18-13-33-12-17(16-3-4-16)5-8-23(33)31-18)15-20(27)25(36)29-11-19-21(35-10-9-30-32-35)6-7-22(37-2)24(19)26/h5-10,12-13,15-16,28H,3-4,11,14,27H2,1-2H3,(H,29,36)/b20-15-
• InChIKey: IFBSGOLTLUZPPK-HKWRFOASSA-N
• XLogP: 1.99
• TPSA: 127.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.56
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-3-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl-(methylamino)amino]-N-[[2-fluoro-3-methoxy-6-(triazol-1-yl)phenyl]methyl]prop-2-enamide?

The IUPAC name of (Z)-2-amino-3-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl-(methylamino)amino]-N-[[2-fluoro-3-methoxy-6-(triazol-1-yl)phenyl]methyl]prop-2-enamide (CID 175621254) is (Z)-2-amino-3-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl-(methylamino)amino]-N-[[2-fluoro-3-methoxy-6-(triazol-1-yl)phenyl]methyl]prop-2-enamide.

What is the SMILES notation for (Z)-2-amino-3-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl-(methylamino)amino]-N-[[2-fluoro-3-methoxy-6-(triazol-1-yl)phenyl]methyl]prop-2-enamide?

The canonical SMILES for (Z)-2-amino-3-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl-(methylamino)amino]-N-[[2-fluoro-3-methoxy-6-(triazol-1-yl)phenyl]methyl]prop-2-enamide is CNN(/C=C(\N)C(=O)NCc1c(-n2ccnn2)ccc(OC)c1F)Cc1cn2cc(C3CC3)ccc2n1.

What is the InChIKey of (Z)-2-amino-3-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl-(methylamino)amino]-N-[[2-fluoro-3-methoxy-6-(triazol-1-yl)phenyl]methyl]prop-2-enamide?

The InChIKey is IFBSGOLTLUZPPK-HKWRFOASSA-N. The full InChI is InChI=1S/C25H28FN9O2/c1-28-34(14-18-13-33-12-17(16-3-4-16)5-8-23(33)31-18)15-20(27)25(36)29-11-19-21(35-10-9-30-32-35)6-7-22(37-2)24(19)26/h5-10,12-13,15-16,28H,3-4,11,14,27H2,1-2H3,(H,29,36)/b20-15-.

What are the key properties of (Z)-2-amino-3-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl-(methylamino)amino]-N-[[2-fluoro-3-methoxy-6-(triazol-1-yl)phenyl]methyl]prop-2-enamide?

(Z)-2-amino-3-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl-(methylamino)amino]-N-[[2-fluoro-3-methoxy-6-(triazol-1-yl)phenyl]methyl]prop-2-enamide has a molecular weight of 505.56 g/mol, XLogP of 1.99, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-amino-3-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl-(methylamino)amino]-N-[[2-fluoro-3-methoxy-6-(triazol-1-yl)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 175621254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).