(5'E)-5'-[(E)-1-chloro-3-(pyrimidin-4-ylamino)but-2-enylidene]-4'-oxospiro[1,2-dihydroindole-3,2'-imidazolidine]-1'-carbaldehyde

C19H17ClN6O2 — CID 170361013

IUPAC(5'E)-5'-[(E)-1-chloro-3-(pyrimidin-4-ylamino)but-2-enylidene]-4'-oxospiro[1,2-dihydroindole-3,2'-imidazolidine]-1'-carbaldehyde
SMILESC/C(=C\C(Cl)=C1\C(=O)NC2(CNc3ccccc32)N1C=O)Nc1ccncn1
InChIInChI=1S/C19H17ClN6O2/c1-12(24-16-6-7-21-10-23-16)8-14(20)17-18(28)25-19(26(17)11-27)9-22-15-5-3-2-4-13(15)19/h2-8,10-11,22H,9H2,1H3,(H,25,28)(H,21,23,24)/b12-8+,17-14+
InChIKeyHLPRSTKFZSGSJE-WHVZTFIZSA-N
MW396.84 g/mol
LogP2.11
Rot. Bonds4

About (5'E)-5'-[(E)-1-chloro-3-(pyrimidin-4-ylamino)but-2-enylidene]-4'-oxospiro[1,2-dihydroindole-3,2'-imidazolidine]-1'-carbaldehyde

(5'E)-5'-[(E)-1-chloro-3-(pyrimidin-4-ylamino)but-2-enylidene]-4'-oxospiro[1,2-dihydroindole-3,2'-imidazolidine]-1'-carbaldehyde (PubChem CID 170361013) has the molecular formula C19H17ClN6O2 and a molecular weight of 396.84 g/mol. Its IUPAC name is (5'E)-5'-[(E)-1-chloro-3-(pyrimidin-4-ylamino)but-2-enylidene]-4'-oxospiro[1,2-dihydroindole-3,2'-imidazolidine]-1'-carbaldehyde.

Molecular Properties

Compound Name(5'E)-5'-[(E)-1-chloro-3-(pyrimidin-4-ylamino)but-2-enylidene]-4'-oxospiro[1,2-dihydroindole-3,2'-imidazolidine]-1'-carbaldehyde
PubChem CID170361013
Molecular FormulaC19H17ClN6O2
Molecular Weight396.84 g/mol
Exact Mass396.11
IUPAC Name(5'E)-5'-[(E)-1-chloro-3-(pyrimidin-4-ylamino)but-2-enylidene]-4'-oxospiro[1,2-dihydroindole-3,2'-imidazolidine]-1'-carbaldehyde
SMILESC/C(=C\C(Cl)=C1\C(=O)NC2(CNc3ccccc32)N1C=O)Nc1ccncn1
InChIInChI=1S/C19H17ClN6O2/c1-12(24-16-6-7-21-10-23-16)8-14(20)17-18(28)25-19(26(17)11-27)9-22-15-5-3-2-4-13(15)19/h2-8,10-11,22H,9H2,1H3,(H,25,28)(H,21,23,24)/b12-8+,17-14+
InChIKeyHLPRSTKFZSGSJE-WHVZTFIZSA-N
XLogP2.11
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.84
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E,4E)-4-chloro-4-(3'-methyl-5'-oxospiro[8-azabicyclo[3.2.1]octane-3,2'-imidazolidine]-4'-ylidene)-2-(pyrimidin-4-ylamino)but-2-enal
CID 139387607
CID 178083677
CID 178083677
N-pyrimidin-4-ylacetamide;hydrochloride
CID 126797028
1-[1-(2-fluorophenyl)cyclopropyl]-3-pyrimidin-4-ylurea
CID 110490668
tert-butyl 8-chloro-1,5-dioxo-6-(pyrimidin-4-ylamino)spiro[2H-imidazo[1,5-a]pyridine-3,3'-2H-indole]-1'-carboxylate
CID 118598921
3-methyl-3-pyridin-2-yl-6-(pyrimidin-4-ylamino)-2H-imidazo[1,5-a]pyridine-1,5-dione
CID 118598882
2-(4-chlorophenyl)-2-methyl-5-methylidene-1-[(E)-2-(pyrimidin-4-ylamino)but-2-enoyl]imidazolidin-4-one
CID 163986735
1-(4-chlorophenyl)-N-pyrimidin-4-ylcyclopropane-1-carboxamide
CID 110464732
2-methoxy-N-pyrimidin-4-ylacetamide
CID 110460486
N-pyrimidin-4-ylbutanamide
CID 130272746
N-pyrimidin-4-ylformamide;1H-pyrrole
CID 174923984
2-amino-2-methyl-N-pyrimidin-4-ylpropanamide
CID 83617917

Frequently Asked Questions

What is the IUPAC name of (5'E)-5'-[(E)-1-chloro-3-(pyrimidin-4-ylamino)but-2-enylidene]-4'-oxospiro[1,2-dihydroindole-3,2'-imidazolidine]-1'-carbaldehyde?
The IUPAC name of (5'E)-5'-[(E)-1-chloro-3-(pyrimidin-4-ylamino)but-2-enylidene]-4'-oxospiro[1,2-dihydroindole-3,2'-imidazolidine]-1'-carbaldehyde (CID 170361013) is (5'E)-5'-[(E)-1-chloro-3-(pyrimidin-4-ylamino)but-2-enylidene]-4'-oxospiro[1,2-dihydroindole-3,2'-imidazolidine]-1'-carbaldehyde.
What is the SMILES notation for (5'E)-5'-[(E)-1-chloro-3-(pyrimidin-4-ylamino)but-2-enylidene]-4'-oxospiro[1,2-dihydroindole-3,2'-imidazolidine]-1'-carbaldehyde?
The canonical SMILES for (5'E)-5'-[(E)-1-chloro-3-(pyrimidin-4-ylamino)but-2-enylidene]-4'-oxospiro[1,2-dihydroindole-3,2'-imidazolidine]-1'-carbaldehyde is C/C(=C\C(Cl)=C1\C(=O)NC2(CNc3ccccc32)N1C=O)Nc1ccncn1.
What is the InChIKey of (5'E)-5'-[(E)-1-chloro-3-(pyrimidin-4-ylamino)but-2-enylidene]-4'-oxospiro[1,2-dihydroindole-3,2'-imidazolidine]-1'-carbaldehyde?
The InChIKey is HLPRSTKFZSGSJE-WHVZTFIZSA-N. The full InChI is InChI=1S/C19H17ClN6O2/c1-12(24-16-6-7-21-10-23-16)8-14(20)17-18(28)25-19(26(17)11-27)9-22-15-5-3-2-4-13(15)19/h2-8,10-11,22H,9H2,1H3,(H,25,28)(H,21,23,24)/b12-8+,17-14+.
What are the key properties of (5'E)-5'-[(E)-1-chloro-3-(pyrimidin-4-ylamino)but-2-enylidene]-4'-oxospiro[1,2-dihydroindole-3,2'-imidazolidine]-1'-carbaldehyde?
(5'E)-5'-[(E)-1-chloro-3-(pyrimidin-4-ylamino)but-2-enylidene]-4'-oxospiro[1,2-dihydroindole-3,2'-imidazolidine]-1'-carbaldehyde has a molecular weight of 396.84 g/mol, XLogP of 2.11, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5'E)-5'-[(E)-1-chloro-3-(pyrimidin-4-ylamino)but-2-enylidene]-4'-oxospiro[1,2-dihydroindole-3,2'-imidazolidine]-1'-carbaldehyde is sourced from PubChem (CID 170361013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).