4-N,4-N-diethyl-1-N-[6-(1-isocyanatoethenyl)-2-methyl-3-pyridin-2-yl-5H-imidazo[1,2-b]pyrazol-7-yl]-2-methylbenzene-1,4-diamine

C25H27N7O — CID 123590614

IUPAC4-N,4-N-diethyl-1-N-[6-(1-isocyanatoethenyl)-2-methyl-3-pyridin-2-yl-5H-imidazo[1,2-b]pyrazol-7-yl]-2-methylbenzene-1,4-diamine
SMILESC=C(N=C=O)c1[nH]n2c(-c3ccccn3)c(C)nc2c1Nc1ccc(N(CC)CC)cc1C
InChIInChI=1S/C25H27N7O/c1-6-31(7-2)19-11-12-20(16(3)14-19)29-23-22(17(4)27-15-33)30-32-24(18(5)28-25(23)32)21-10-8-9-13-26-21/h8-14,29-30H,4,6-7H2,1-3,5H3
InChIKeyZXCTVVSMUYSFHB-UHFFFAOYSA-N
MW441.54 g/mol
LogP5.24
Rot. Bonds8

About 4-N,4-N-diethyl-1-N-[6-(1-isocyanatoethenyl)-2-methyl-3-pyridin-2-yl-5H-imidazo[1,2-b]pyrazol-7-yl]-2-methylbenzene-1,4-diamine

4-N,4-N-diethyl-1-N-[6-(1-isocyanatoethenyl)-2-methyl-3-pyridin-2-yl-5H-imidazo[1,2-b]pyrazol-7-yl]-2-methylbenzene-1,4-diamine (PubChem CID 123590614) has the molecular formula C25H27N7O and a molecular weight of 441.54 g/mol. Its IUPAC name is 4-N,4-N-diethyl-1-N-[6-(1-isocyanatoethenyl)-2-methyl-3-pyridin-2-yl-5H-imidazo[1,2-b]pyrazol-7-yl]-2-methylbenzene-1,4-diamine.

Molecular Properties

Compound Name4-N,4-N-diethyl-1-N-[6-(1-isocyanatoethenyl)-2-methyl-3-pyridin-2-yl-5H-imidazo[1,2-b]pyrazol-7-yl]-2-methylbenzene-1,4-diamine
PubChem CID123590614
Molecular FormulaC25H27N7O
Molecular Weight441.54 g/mol
Exact Mass441.23
IUPAC Name4-N,4-N-diethyl-1-N-[6-(1-isocyanatoethenyl)-2-methyl-3-pyridin-2-yl-5H-imidazo[1,2-b]pyrazol-7-yl]-2-methylbenzene-1,4-diamine
SMILESC=C(N=C=O)c1[nH]n2c(-c3ccccn3)c(C)nc2c1Nc1ccc(N(CC)CC)cc1C
InChIInChI=1S/C25H27N7O/c1-6-31(7-2)19-11-12-20(16(3)14-19)29-23-22(17(4)27-15-33)30-32-24(18(5)28-25(23)32)21-10-8-9-13-26-21/h8-14,29-30H,4,6-7H2,1-3,5H3
InChIKeyZXCTVVSMUYSFHB-UHFFFAOYSA-N
XLogP5.24
TPSA90.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.54
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 4-N,4-N-diethyl-1-N-[6-(1-isocyanatoethenyl)-2-methyl-3-pyridin-2-yl-5H-imidazo[1,2-b]pyrazol-7-yl]-2-methylbenzene-1,4-diamine with MolForge

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Related Compounds

5-butan-2-yl-2-[(E)-but-2-en-2-yl]-3-[4-(diethylamino)-2-methylanilino]-6-pentyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 123825301
2-[4-(diethylamino)-2-methylanilino]-4-methyl-1H-pyrimidin-6-one
CID 136779231
2-[4-(diethylamino)-2-methylanilino]-4-phenyl-1H-pyrimidin-6-one
CID 136779229
2-[[6-[4-(diethylamino)-2-methylanilino]pyrimidin-4-yl]amino]benzonitrile
CID 112867162
6-butyl-3-[4-(diethylamino)-2-methylanilino]-2-pent-1-enyl-5-propyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 91056202
3-[acetyl(pyridin-2-ylmethyl)amino]-N-[4-(diethylamino)-2-methylphenyl]propanamide
CID 113120329
2-[4-(diethylamino)-2-methylanilino]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 136779228
N,N-diethyl-4-[[6-(1-isocyanatoethyl)-3-pyridin-2-ylpyrazolo[5,1-c][1,2,4]triazol-7-ylidene]amino]-3-methylaniline
CID 88862823
N-[4-(diethylamino)-2-methylphenyl]-2-(pyridin-2-ylmethylamino)pyrimidine-4-carboxamide
CID 109307014
4-N-[4-(diethylamino)-2-methylphenyl]-2-N-methyl-2-N-phenylpyrimidine-2,4-diamine
CID 112902163
2-[4-(diethylamino)-2-methylanilino]-N-(2-methylphenyl)pyrimidine-5-carboxamide
CID 109265368
1-[4-(diethylamino)-2-methylphenyl]-3-(2,3-dimethylquinoxalin-6-yl)urea chloride
CID 108885688

Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-diethyl-1-N-[6-(1-isocyanatoethenyl)-2-methyl-3-pyridin-2-yl-5H-imidazo[1,2-b]pyrazol-7-yl]-2-methylbenzene-1,4-diamine?
The IUPAC name of 4-N,4-N-diethyl-1-N-[6-(1-isocyanatoethenyl)-2-methyl-3-pyridin-2-yl-5H-imidazo[1,2-b]pyrazol-7-yl]-2-methylbenzene-1,4-diamine (CID 123590614) is 4-N,4-N-diethyl-1-N-[6-(1-isocyanatoethenyl)-2-methyl-3-pyridin-2-yl-5H-imidazo[1,2-b]pyrazol-7-yl]-2-methylbenzene-1,4-diamine.
What is the SMILES notation for 4-N,4-N-diethyl-1-N-[6-(1-isocyanatoethenyl)-2-methyl-3-pyridin-2-yl-5H-imidazo[1,2-b]pyrazol-7-yl]-2-methylbenzene-1,4-diamine?
The canonical SMILES for 4-N,4-N-diethyl-1-N-[6-(1-isocyanatoethenyl)-2-methyl-3-pyridin-2-yl-5H-imidazo[1,2-b]pyrazol-7-yl]-2-methylbenzene-1,4-diamine is C=C(N=C=O)c1[nH]n2c(-c3ccccn3)c(C)nc2c1Nc1ccc(N(CC)CC)cc1C.
What is the InChIKey of 4-N,4-N-diethyl-1-N-[6-(1-isocyanatoethenyl)-2-methyl-3-pyridin-2-yl-5H-imidazo[1,2-b]pyrazol-7-yl]-2-methylbenzene-1,4-diamine?
The InChIKey is ZXCTVVSMUYSFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O/c1-6-31(7-2)19-11-12-20(16(3)14-19)29-23-22(17(4)27-15-33)30-32-24(18(5)28-25(23)32)21-10-8-9-13-26-21/h8-14,29-30H,4,6-7H2,1-3,5H3.
What are the key properties of 4-N,4-N-diethyl-1-N-[6-(1-isocyanatoethenyl)-2-methyl-3-pyridin-2-yl-5H-imidazo[1,2-b]pyrazol-7-yl]-2-methylbenzene-1,4-diamine?
4-N,4-N-diethyl-1-N-[6-(1-isocyanatoethenyl)-2-methyl-3-pyridin-2-yl-5H-imidazo[1,2-b]pyrazol-7-yl]-2-methylbenzene-1,4-diamine has a molecular weight of 441.54 g/mol, XLogP of 5.24, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-diethyl-1-N-[6-(1-isocyanatoethenyl)-2-methyl-3-pyridin-2-yl-5H-imidazo[1,2-b]pyrazol-7-yl]-2-methylbenzene-1,4-diamine is sourced from PubChem (CID 123590614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).