4-[[5-(3-chloroanilino)-7-[2-(dimethylamino)-3-methylbutyl]iminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one

C23H27ClN8O2 — CID 137130075

IUPAC4-[[5-(3-chloroanilino)-7-[2-(dimethylamino)-3-methylbutyl]iminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
SMILESCC(C)C(C/N=c1\cc(Nc2cccc(Cl)c2)nc2c(=Cc3[nH]c(=O)[nH]c3O)cnn12)N(C)C
InChIInChI=1S/C23H27ClN8O2/c1-13(2)18(31(3)4)12-25-20-10-19(27-16-7-5-6-15(24)9-16)29-21-14(11-26-32(20)21)8-17-22(33)30-23(34)28-17/h5-11,13,18,27,33H,12H2,1-4H3,(H2,28,30,34)/b14-8?,25-20+
InChIKeyPAXJUDYYWLGRCK-AMPJRPPGSA-N
MW482.98 g/mol
LogP1.88
Rot. Bonds7

About 4-[[5-(3-chloroanilino)-7-[2-(dimethylamino)-3-methylbutyl]iminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one

4-[[5-(3-chloroanilino)-7-[2-(dimethylamino)-3-methylbutyl]iminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one (PubChem CID 137130075) has the molecular formula C23H27ClN8O2 and a molecular weight of 482.98 g/mol. Its IUPAC name is 4-[[5-(3-chloroanilino)-7-[2-(dimethylamino)-3-methylbutyl]iminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one.

Molecular Properties

Compound Name4-[[5-(3-chloroanilino)-7-[2-(dimethylamino)-3-methylbutyl]iminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
PubChem CID137130075
Molecular FormulaC23H27ClN8O2
Molecular Weight482.98 g/mol
Exact Mass482.19
IUPAC Name4-[[5-(3-chloroanilino)-7-[2-(dimethylamino)-3-methylbutyl]iminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
SMILESCC(C)C(C/N=c1\cc(Nc2cccc(Cl)c2)nc2c(=Cc3[nH]c(=O)[nH]c3O)cnn12)N(C)C
InChIInChI=1S/C23H27ClN8O2/c1-13(2)18(31(3)4)12-25-20-10-19(27-16-7-5-6-15(24)9-16)29-21-14(11-26-32(20)21)8-17-22(33)30-23(34)28-17/h5-11,13,18,27,33H,12H2,1-4H3,(H2,28,30,34)/b14-8?,25-20+
InChIKeyPAXJUDYYWLGRCK-AMPJRPPGSA-N
XLogP1.88
TPSA126.70 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.98
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[5-(3-chloroanilino)-7-(2,2-difluoro-2-iodoethyl)iminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
CID 163579825
tert-butyl 2-[[[5-(3-chloroanilino)-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-7-ylidene]amino]methyl]pyrrolidine-1-carboxylate
CID 137021756
4-[[5-(3-chloroanilino)-7-piperidin-4-yliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one;methyl 2-[4-[[5-(3-chloroanilino)-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-7-ylidene]amino]piperidin-1-yl]acetate
CID 159200900
4-[(E)-[2-(3-chloroanilino)-4-(2-ethoxyethylimino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
CID 137303106
5-[[5-(3-chloroanilino)-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-4-hydroxy-3-methyl-1,3-thiazol-2-one
CID 137092746
4-[(E)-[7-cyclopropylimino-5-[(3-propan-2-yloxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
CID 137314355
4-[(E)-[7-cyclopropylimino-5-(2-fluoro-5-methylanilino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
CID 137304386
4-[[5-[(5-chloro-4-methyl-3-pyridinyl)amino]-7-cyclopropyliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
CID 137133235
4-[(E)-[7-cyclopropylimino-5-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
CID 137303116
4-[[2-[3-chloro-4-(1-hydroxyethyl)anilino]-4-cyclopropyliminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
CID 173493173
4-[[4-cyclopropylimino-2-(3-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
CID 173493147
ethyl N-[4-[[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate
CID 137138582

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(3-chloroanilino)-7-[2-(dimethylamino)-3-methylbutyl]iminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one?
The IUPAC name of 4-[[5-(3-chloroanilino)-7-[2-(dimethylamino)-3-methylbutyl]iminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one (CID 137130075) is 4-[[5-(3-chloroanilino)-7-[2-(dimethylamino)-3-methylbutyl]iminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one.
What is the SMILES notation for 4-[[5-(3-chloroanilino)-7-[2-(dimethylamino)-3-methylbutyl]iminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one?
The canonical SMILES for 4-[[5-(3-chloroanilino)-7-[2-(dimethylamino)-3-methylbutyl]iminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one is CC(C)C(C/N=c1\cc(Nc2cccc(Cl)c2)nc2c(=Cc3[nH]c(=O)[nH]c3O)cnn12)N(C)C.
What is the InChIKey of 4-[[5-(3-chloroanilino)-7-[2-(dimethylamino)-3-methylbutyl]iminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one?
The InChIKey is PAXJUDYYWLGRCK-AMPJRPPGSA-N. The full InChI is InChI=1S/C23H27ClN8O2/c1-13(2)18(31(3)4)12-25-20-10-19(27-16-7-5-6-15(24)9-16)29-21-14(11-26-32(20)21)8-17-22(33)30-23(34)28-17/h5-11,13,18,27,33H,12H2,1-4H3,(H2,28,30,34)/b14-8?,25-20+.
What are the key properties of 4-[[5-(3-chloroanilino)-7-[2-(dimethylamino)-3-methylbutyl]iminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one?
4-[[5-(3-chloroanilino)-7-[2-(dimethylamino)-3-methylbutyl]iminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one has a molecular weight of 482.98 g/mol, XLogP of 1.88, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(3-chloroanilino)-7-[2-(dimethylamino)-3-methylbutyl]iminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one is sourced from PubChem (CID 137130075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).