[3-amino-3-(2-aminopyrimidin-4-yl)-2-[3-[(2-chloro-4-fluorophenyl)carbamoylamino]phenyl]prop-2-enylidene]-tert-butylazanium

C24H26ClFN7O+ — CID 147305470

IUPAC[3-amino-3-(2-aminopyrimidin-4-yl)-2-[3-[(2-chloro-4-fluorophenyl)carbamoylamino]phenyl]prop-2-enylidene]-tert-butylazanium
SMILESCC(C)(C)/[NH+]=C/C(=C(N)c1ccnc(N)n1)c1cccc(NC(=O)Nc2ccc(F)cc2Cl)c1
InChIInChI=1S/C24H25ClFN7O/c1-24(2,3)30-13-17(21(27)20-9-10-29-22(28)32-20)14-5-4-6-16(11-14)31-23(34)33-19-8-7-15(26)12-18(19)25/h4-13H,27H2,1-3H3,(H2,28,29,32)(H2,31,33,34)/p+1/b21-17?,30-13+
InChIKeyHIQARRCIAFJQLK-JHPZJVPHSA-O
MW482.97 g/mol
LogP3.27
Rot. Bonds5

About [3-amino-3-(2-aminopyrimidin-4-yl)-2-[3-[(2-chloro-4-fluorophenyl)carbamoylamino]phenyl]prop-2-enylidene]-tert-butylazanium

[3-amino-3-(2-aminopyrimidin-4-yl)-2-[3-[(2-chloro-4-fluorophenyl)carbamoylamino]phenyl]prop-2-enylidene]-tert-butylazanium (PubChem CID 147305470) has the molecular formula C24H26ClFN7O+ and a molecular weight of 482.97 g/mol. Its IUPAC name is [3-amino-3-(2-aminopyrimidin-4-yl)-2-[3-[(2-chloro-4-fluorophenyl)carbamoylamino]phenyl]prop-2-enylidene]-tert-butylazanium.

Molecular Properties

Compound Name[3-amino-3-(2-aminopyrimidin-4-yl)-2-[3-[(2-chloro-4-fluorophenyl)carbamoylamino]phenyl]prop-2-enylidene]-tert-butylazanium
PubChem CID147305470
Molecular FormulaC24H26ClFN7O+
Molecular Weight482.97 g/mol
Exact Mass482.19
IUPAC Name[3-amino-3-(2-aminopyrimidin-4-yl)-2-[3-[(2-chloro-4-fluorophenyl)carbamoylamino]phenyl]prop-2-enylidene]-tert-butylazanium
SMILESCC(C)(C)/[NH+]=C/C(=C(N)c1ccnc(N)n1)c1cccc(NC(=O)Nc2ccc(F)cc2Cl)c1
InChIInChI=1S/C24H25ClFN7O/c1-24(2,3)30-13-17(21(27)20-9-10-29-22(28)32-20)14-5-4-6-16(11-14)31-23(34)33-19-8-7-15(26)12-18(19)25/h4-13H,27H2,1-3H3,(H2,28,29,32)(H2,31,33,34)/p+1/b21-17?,30-13+
InChIKeyHIQARRCIAFJQLK-JHPZJVPHSA-O
XLogP3.27
TPSA132.92 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.97
LogP ≤ 53.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-[1-amino-1-(2-aminopyrimidin-4-yl)-3-tert-butyliminoprop-1-en-2-yl]phenyl]-3-(4-methylphenyl)urea
CID 147120029
1-[3-[1-amino-1-(2-aminopyrimidin-4-yl)-3-tert-butyliminoprop-1-en-2-yl]phenyl]-3-(4-methylsulfonylphenyl)urea
CID 163886557
6-amino-N-(2-chloro-4-fluorophenyl)pyridine-2-carboxamide
CID 62239457
3-[(2,4-difluorophenyl)carbamoylamino]benzoic acid
CID 6464794
1-(4-amino-2-chlorophenyl)-3-(2,3-dimethylquinoxalin-6-yl)urea
CID 108885532
1-(3-chlorophenyl)-3-(2,4-difluorophenyl)urea
CID 898171
1-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,4-difluorophenyl)urea
CID 67219449
1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea
CID 58087547
1-(2-chloro-4-fluorophenyl)-3-[4-[2-[(1-methylcyclobutyl)methylamino]pyrimidin-5-yl]phenyl]urea
CID 143746445
[3-[(2-chloro-4-fluorophenyl)methylamino]phenyl]urea
CID 103818257
1-(2-amino-5-fluorophenyl)-3-(3-methoxyphenyl)urea
CID 63256964
3-amino-N-(2-chloro-4-fluorophenyl)-2,2,3-trimethylbutanamide
CID 65264639

Frequently Asked Questions

What is the IUPAC name of [3-amino-3-(2-aminopyrimidin-4-yl)-2-[3-[(2-chloro-4-fluorophenyl)carbamoylamino]phenyl]prop-2-enylidene]-tert-butylazanium?
The IUPAC name of [3-amino-3-(2-aminopyrimidin-4-yl)-2-[3-[(2-chloro-4-fluorophenyl)carbamoylamino]phenyl]prop-2-enylidene]-tert-butylazanium (CID 147305470) is [3-amino-3-(2-aminopyrimidin-4-yl)-2-[3-[(2-chloro-4-fluorophenyl)carbamoylamino]phenyl]prop-2-enylidene]-tert-butylazanium.
What is the SMILES notation for [3-amino-3-(2-aminopyrimidin-4-yl)-2-[3-[(2-chloro-4-fluorophenyl)carbamoylamino]phenyl]prop-2-enylidene]-tert-butylazanium?
The canonical SMILES for [3-amino-3-(2-aminopyrimidin-4-yl)-2-[3-[(2-chloro-4-fluorophenyl)carbamoylamino]phenyl]prop-2-enylidene]-tert-butylazanium is CC(C)(C)/[NH+]=C/C(=C(N)c1ccnc(N)n1)c1cccc(NC(=O)Nc2ccc(F)cc2Cl)c1.
What is the InChIKey of [3-amino-3-(2-aminopyrimidin-4-yl)-2-[3-[(2-chloro-4-fluorophenyl)carbamoylamino]phenyl]prop-2-enylidene]-tert-butylazanium?
The InChIKey is HIQARRCIAFJQLK-JHPZJVPHSA-O. The full InChI is InChI=1S/C24H25ClFN7O/c1-24(2,3)30-13-17(21(27)20-9-10-29-22(28)32-20)14-5-4-6-16(11-14)31-23(34)33-19-8-7-15(26)12-18(19)25/h4-13H,27H2,1-3H3,(H2,28,29,32)(H2,31,33,34)/p+1/b21-17?,30-13+.
What are the key properties of [3-amino-3-(2-aminopyrimidin-4-yl)-2-[3-[(2-chloro-4-fluorophenyl)carbamoylamino]phenyl]prop-2-enylidene]-tert-butylazanium?
[3-amino-3-(2-aminopyrimidin-4-yl)-2-[3-[(2-chloro-4-fluorophenyl)carbamoylamino]phenyl]prop-2-enylidene]-tert-butylazanium has a molecular weight of 482.97 g/mol, XLogP of 3.27, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-3-(2-aminopyrimidin-4-yl)-2-[3-[(2-chloro-4-fluorophenyl)carbamoylamino]phenyl]prop-2-enylidene]-tert-butylazanium is sourced from PubChem (CID 147305470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).