(Z)-2-amino-3-[amino-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]amino]-N-[[3-bromo-6-[diazenyl(methanimidoyl)amino]-2-fluorophenyl]methyl]prop-2-enamide

C22H24BrFN10O — CID 175622217

IUPAC(Z)-2-amino-3-[amino-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]amino]-N-[[3-bromo-6-[diazenyl(methanimidoyl)amino]-2-fluorophenyl]methyl]prop-2-enamide
SMILES[H]/N=C/N(/N=N/[H])c1ccc(Br)c(F)c1CNC(=O)/C(N)=C/N(N)Cc1cn2cc(C3CC3)ccc2n1
InChIInChI=1S/C22H24BrFN10O/c23-17-4-5-19(34(12-25)31-27)16(21(17)24)7-29-22(35)18(26)11-33(28)10-15-9-32-8-14(13-1-2-13)3-6-20(32)30-15/h3-6,8-9,11-13,25,27H,1-2,7,10,26,28H2,(H,29,35)/b18-11-,25-12+,31-27+
InChIKeyYBNPVDMQPVWXMB-QVJAFHRJSA-N
MW543.41 g/mol
LogP3.26
Rot. Bonds10

About (Z)-2-amino-3-[amino-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]amino]-N-[[3-bromo-6-[diazenyl(methanimidoyl)amino]-2-fluorophenyl]methyl]prop-2-enamide

(Z)-2-amino-3-[amino-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]amino]-N-[[3-bromo-6-[diazenyl(methanimidoyl)amino]-2-fluorophenyl]methyl]prop-2-enamide (PubChem CID 175622217) has the molecular formula C22H24BrFN10O and a molecular weight of 543.41 g/mol. Its IUPAC name is (Z)-2-amino-3-[amino-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]amino]-N-[[3-bromo-6-[diazenyl(methanimidoyl)amino]-2-fluorophenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-amino-3-[amino-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]amino]-N-[[3-bromo-6-[diazenyl(methanimidoyl)amino]-2-fluorophenyl]methyl]prop-2-enamide
PubChem CID175622217
Molecular FormulaC22H24BrFN10O
Molecular Weight543.41 g/mol
Exact Mass542.13
IUPAC Name(Z)-2-amino-3-[amino-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]amino]-N-[[3-bromo-6-[diazenyl(methanimidoyl)amino]-2-fluorophenyl]methyl]prop-2-enamide
SMILES[H]/N=C/N(/N=N/[H])c1ccc(Br)c(F)c1CNC(=O)/C(N)=C/N(N)Cc1cn2cc(C3CC3)ccc2n1
InChIInChI=1S/C22H24BrFN10O/c23-17-4-5-19(34(12-25)31-27)16(21(17)24)7-29-22(35)18(26)11-33(28)10-15-9-32-8-14(13-1-2-13)3-6-20(32)30-15/h3-6,8-9,11-13,25,27H,1-2,7,10,26,28H2,(H,29,35)/b18-11-,25-12+,31-27+
InChIKeyYBNPVDMQPVWXMB-QVJAFHRJSA-N
XLogP3.26
TPSA164.98 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.41
LogP ≤ 53.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-3-[amino-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]amino]-N-[[3-bromo-6-[diazenyl(methanimidoyl)amino]-2-fluorophenyl]methyl]prop-2-enamide?
The IUPAC name of (Z)-2-amino-3-[amino-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]amino]-N-[[3-bromo-6-[diazenyl(methanimidoyl)amino]-2-fluorophenyl]methyl]prop-2-enamide (CID 175622217) is (Z)-2-amino-3-[amino-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]amino]-N-[[3-bromo-6-[diazenyl(methanimidoyl)amino]-2-fluorophenyl]methyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-amino-3-[amino-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]amino]-N-[[3-bromo-6-[diazenyl(methanimidoyl)amino]-2-fluorophenyl]methyl]prop-2-enamide?
The canonical SMILES for (Z)-2-amino-3-[amino-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]amino]-N-[[3-bromo-6-[diazenyl(methanimidoyl)amino]-2-fluorophenyl]methyl]prop-2-enamide is [H]/N=C/N(/N=N/[H])c1ccc(Br)c(F)c1CNC(=O)/C(N)=C/N(N)Cc1cn2cc(C3CC3)ccc2n1.
What is the InChIKey of (Z)-2-amino-3-[amino-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]amino]-N-[[3-bromo-6-[diazenyl(methanimidoyl)amino]-2-fluorophenyl]methyl]prop-2-enamide?
The InChIKey is YBNPVDMQPVWXMB-QVJAFHRJSA-N. The full InChI is InChI=1S/C22H24BrFN10O/c23-17-4-5-19(34(12-25)31-27)16(21(17)24)7-29-22(35)18(26)11-33(28)10-15-9-32-8-14(13-1-2-13)3-6-20(32)30-15/h3-6,8-9,11-13,25,27H,1-2,7,10,26,28H2,(H,29,35)/b18-11-,25-12+,31-27+.
What are the key properties of (Z)-2-amino-3-[amino-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]amino]-N-[[3-bromo-6-[diazenyl(methanimidoyl)amino]-2-fluorophenyl]methyl]prop-2-enamide?
(Z)-2-amino-3-[amino-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]amino]-N-[[3-bromo-6-[diazenyl(methanimidoyl)amino]-2-fluorophenyl]methyl]prop-2-enamide has a molecular weight of 543.41 g/mol, XLogP of 3.26, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-3-[amino-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]amino]-N-[[3-bromo-6-[diazenyl(methanimidoyl)amino]-2-fluorophenyl]methyl]prop-2-enamide is sourced from PubChem (CID 175622217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).