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

C26H29ClN8O4 — CID 137021756

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CCCC1C/N=c1\cc(Nc2cccc(Cl)c2)nc2c(=Cc3[nH]c(=O)[nH]c3O)cnn12
InChIInChI=1S/C26H29ClN8O4/c1-26(2,3)39-25(38)34-9-5-8-18(34)14-28-21-12-20(30-17-7-4-6-16(27)11-17)32-22-15(13-29-35(21)22)10-19-23(36)33-24(37)31-19/h4,6-7,10-13,18,30,36H,5,8-9,14H2,1-3H3,(H2,31,33,37)/b15-10?,28-21+
InChIKeyVEBRKNYIKXMPJW-IMGRIISVSA-N
MW553.02 g/mol
LogP2.70
Rot. Bonds5

About 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

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 (PubChem CID 137021756) has the molecular formula C26H29ClN8O4 and a molecular weight of 553.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID137021756
Molecular FormulaC26H29ClN8O4
Molecular Weight553.02 g/mol
Exact Mass552.20
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CCCC1C/N=c1\cc(Nc2cccc(Cl)c2)nc2c(=Cc3[nH]c(=O)[nH]c3O)cnn12
InChIInChI=1S/C26H29ClN8O4/c1-26(2,3)39-25(38)34-9-5-8-18(34)14-28-21-12-20(30-17-7-4-6-16(27)11-17)32-22-15(13-29-35(21)22)10-19-23(36)33-24(37)31-19/h4,6-7,10-13,18,30,36H,5,8-9,14H2,1-3H3,(H2,31,33,37)/b15-10?,28-21+
InChIKeyVEBRKNYIKXMPJW-IMGRIISVSA-N
XLogP2.70
TPSA153.00 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.02
LogP ≤ 52.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
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
tert-butyl 4-[[5-(3-chloroanilino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate
CID 58313749
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
4-[[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluoro-N-methylbenzamide
CID 163982704
N-[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-2,4-difluorobenzamide
CID 137289896
N-[4-[[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]-1-methylcyclopropane-1-carboxamide
CID 137316483
tert-butyl (2R)-2-[(3-chlorophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 9138621
tert-butyl 2-[2-(3-chlorophenyl)ethenyl]pyrrolidine-1-carboxylate
CID 76800293
tert-butyl 2-[(1H-indazol-7-ylamino)methyl]pyrrolidine-1-carboxylate
CID 106637548
tert-butyl 2-(3,4-dichloroanilino)pyrrolidine-1-carboxylate
CID 69179669

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCCC1C/N=c1\cc(Nc2cccc(Cl)c2)nc2c(=Cc3[nH]c(=O)[nH]c3O)cnn12.
What is the InChIKey of 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?
The InChIKey is VEBRKNYIKXMPJW-IMGRIISVSA-N. The full InChI is InChI=1S/C26H29ClN8O4/c1-26(2,3)39-25(38)34-9-5-8-18(34)14-28-21-12-20(30-17-7-4-6-16(27)11-17)32-22-15(13-29-35(21)22)10-19-23(36)33-24(37)31-19/h4,6-7,10-13,18,30,36H,5,8-9,14H2,1-3H3,(H2,31,33,37)/b15-10?,28-21+.
What are the key properties of 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?
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 has a molecular weight of 553.02 g/mol, XLogP of 2.70, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137021756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).