1-[(3Z)-3-amino-3-[amino(ethyl)hydrazinylidene]propyl]-3-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]urea

C18H22F3N11O — CID 172943189

IUPAC1-[(3Z)-3-amino-3-[amino(ethyl)hydrazinylidene]propyl]-3-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]urea
SMILESCCN(N)/N=C(\N)CCNC(=O)Nc1cn2nc(-c3cnc(N)c(C(F)(F)F)c3)ccc2n1
InChIInChI=1S/C18H22F3N11O/c1-2-32(24)30-13(22)5-6-25-17(33)28-14-9-31-15(27-14)4-3-12(29-31)10-7-11(18(19,20)21)16(23)26-8-10/h3-4,7-9H,2,5-6,24H2,1H3,(H2,22,30)(H2,23,26)(H2,25,28,33)
InChIKeyKHCBUFSZZJJQCY-UHFFFAOYSA-N
MW465.44 g/mol
LogP1.37
Rot. Bonds7

About 1-[(3Z)-3-amino-3-[amino(ethyl)hydrazinylidene]propyl]-3-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]urea

1-[(3Z)-3-amino-3-[amino(ethyl)hydrazinylidene]propyl]-3-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]urea (PubChem CID 172943189) has the molecular formula C18H22F3N11O and a molecular weight of 465.44 g/mol. Its IUPAC name is 1-[(3Z)-3-amino-3-[amino(ethyl)hydrazinylidene]propyl]-3-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]urea.

Molecular Properties

Compound Name1-[(3Z)-3-amino-3-[amino(ethyl)hydrazinylidene]propyl]-3-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]urea
PubChem CID172943189
Molecular FormulaC18H22F3N11O
Molecular Weight465.44 g/mol
Exact Mass465.20
IUPAC Name1-[(3Z)-3-amino-3-[amino(ethyl)hydrazinylidene]propyl]-3-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]urea
SMILESCCN(N)/N=C(\N)CCNC(=O)Nc1cn2nc(-c3cnc(N)c(C(F)(F)F)c3)ccc2n1
InChIInChI=1S/C18H22F3N11O/c1-2-32(24)30-13(22)5-6-25-17(33)28-14-9-31-15(27-14)4-3-12(29-31)10-7-11(18(19,20)21)16(23)26-8-10/h3-4,7-9H,2,5-6,24H2,1H3,(H2,22,30)(H2,23,26)(H2,25,28,33)
InChIKeyKHCBUFSZZJJQCY-UHFFFAOYSA-N
XLogP1.37
TPSA177.87 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.44
LogP ≤ 51.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

N-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]propanamide
CID 59252057
N-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]-2-ethoxyacetamide
CID 59251744
N-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]-2-(methylamino)acetamide
CID 59252003
tert-butyl N-[2-[[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]amino]-2-oxoethyl]carbamate
CID 59251943
1-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-2-yl]-3-[2-(2-propan-2-yltetrazol-5-yl)ethyl]urea
CID 23649353
N-[6-(6-amino-5-ethoxy-3-pyridinyl)imidazo[1,2-b]pyridazin-2-yl]acetamide
CID 59251850
1-[6-(5-amino-3-pyridinyl)imidazo[1,2-b]pyridazin-2-yl]-3-[2-(2-ethyltetrazol-5-yl)ethyl]urea
CID 71035079
3-[[6-(3-methoxyphenyl)imidazo[1,2-b]pyridazin-2-yl]carbamoylamino]propanamide
CID 58243291
N-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-2-yl]-5-(carbamoylamino)pentanamide;ethane
CID 143527821
N-[5,6-bis[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-2-yl]acetamide
CID 59251956
N-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-2-yl]-2-(methylamino)acetamide
CID 59251961
N-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-2-yl]-6-(methylamino)hexanamide
CID 71171122

Frequently Asked Questions

What is the IUPAC name of 1-[(3Z)-3-amino-3-[amino(ethyl)hydrazinylidene]propyl]-3-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]urea?
The IUPAC name of 1-[(3Z)-3-amino-3-[amino(ethyl)hydrazinylidene]propyl]-3-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]urea (CID 172943189) is 1-[(3Z)-3-amino-3-[amino(ethyl)hydrazinylidene]propyl]-3-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]urea.
What is the SMILES notation for 1-[(3Z)-3-amino-3-[amino(ethyl)hydrazinylidene]propyl]-3-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]urea?
The canonical SMILES for 1-[(3Z)-3-amino-3-[amino(ethyl)hydrazinylidene]propyl]-3-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]urea is CCN(N)/N=C(\N)CCNC(=O)Nc1cn2nc(-c3cnc(N)c(C(F)(F)F)c3)ccc2n1.
What is the InChIKey of 1-[(3Z)-3-amino-3-[amino(ethyl)hydrazinylidene]propyl]-3-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]urea?
The InChIKey is KHCBUFSZZJJQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N11O/c1-2-32(24)30-13(22)5-6-25-17(33)28-14-9-31-15(27-14)4-3-12(29-31)10-7-11(18(19,20)21)16(23)26-8-10/h3-4,7-9H,2,5-6,24H2,1H3,(H2,22,30)(H2,23,26)(H2,25,28,33).
What are the key properties of 1-[(3Z)-3-amino-3-[amino(ethyl)hydrazinylidene]propyl]-3-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]urea?
1-[(3Z)-3-amino-3-[amino(ethyl)hydrazinylidene]propyl]-3-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]urea has a molecular weight of 465.44 g/mol, XLogP of 1.37, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3Z)-3-amino-3-[amino(ethyl)hydrazinylidene]propyl]-3-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]urea is sourced from PubChem (CID 172943189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).