tert-butyl 4-[4-[[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]piperidine-1-carboxylate

C30H36N8O3 — CID 121257349

IUPACtert-butyl 4-[4-[[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]piperidine-1-carboxylate
SMILESC=c1[nH]c(=O)[nH]/c1=C\c1cnn2c(NC3CC3)cc(Nc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3)nc12
InChIInChI=1S/C30H36N8O3/c1-18-24(35-28(39)32-18)15-21-17-31-38-26(34-23-9-10-23)16-25(36-27(21)38)33-22-7-5-19(6-8-22)20-11-13-37(14-12-20)29(40)41-30(2,3)4/h5-8,15-17,20,23,34H,1,9-14H2,2-4H3,(H,33,36)(H2,32,35,39)/b24-15-
InChIKeyZSZXTHUOSDFSOE-IWIPYMOSSA-N
MW556.67 g/mol
LogP3.42
Rot. Bonds6

About tert-butyl 4-[4-[[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]piperidine-1-carboxylate

tert-butyl 4-[4-[[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]piperidine-1-carboxylate (PubChem CID 121257349) has the molecular formula C30H36N8O3 and a molecular weight of 556.67 g/mol. Its IUPAC name is tert-butyl 4-[4-[[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]piperidine-1-carboxylate
PubChem CID121257349
Molecular FormulaC30H36N8O3
Molecular Weight556.67 g/mol
Exact Mass556.29
IUPAC Nametert-butyl 4-[4-[[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]piperidine-1-carboxylate
SMILESC=c1[nH]c(=O)[nH]/c1=C\c1cnn2c(NC3CC3)cc(Nc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3)nc12
InChIInChI=1S/C30H36N8O3/c1-18-24(35-28(39)32-18)15-21-17-31-38-26(34-23-9-10-23)16-25(36-27(21)38)33-22-7-5-19(6-8-22)20-11-13-37(14-12-20)29(40)41-30(2,3)4/h5-8,15-17,20,23,34H,1,9-14H2,2-4H3,(H,33,36)(H2,32,35,39)/b24-15-
InChIKeyZSZXTHUOSDFSOE-IWIPYMOSSA-N
XLogP3.42
TPSA132.44 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.67
LogP ≤ 53.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[4-[[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]piperidine-1-carboxylate with MolForge

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Related Compounds

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
(4Z)-4-[[5-(2-chloro-3-methoxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one
CID 121257302
(4Z)-4-[[5-amino-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one;N-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclopropanecarboxamide;N-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3,3-dimethylbutanamide;ethyl N-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]carbamate;methyl N-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]carbamate
CID 162013120
3-[[7-(cyclopropylamino)-5-(4-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 67065632
3-[[7-(cyclopropylamino)-5-(4-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 67065651
(3E)-3-[[7-(cyclopropylamino)-5-[4-(4-ethylpiperazin-1-yl)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58314728
(3E)-3-[[5-(3-chloro-4-hydroxyanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196474
(4Z)-4-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-1-(hydroxymethyl)-5-methylideneimidazolidin-2-one
CID 121257350
5-[[5-(3-chloroanilino)-7-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylideneimidazolidin-4-one
CID 123294000
5-[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(1-morpholin-4-ylbutan-2-yl)thiophene-2-carboxamide
CID 121257332
tert-butyl 4-(2-methyl-4-oxo-3H-quinazolin-6-yl)piperidine-1-carboxylate
CID 166066269
[(4Z)-4-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidene-2-oxoimidazolidin-1-yl]methyl 3-(4-methylpiperazin-1-yl)propanoate
CID 121257352

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]piperidine-1-carboxylate (CID 121257349) is tert-butyl 4-[4-[[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]piperidine-1-carboxylate is C=c1[nH]c(=O)[nH]/c1=C\c1cnn2c(NC3CC3)cc(Nc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3)nc12.
What is the InChIKey of tert-butyl 4-[4-[[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]piperidine-1-carboxylate?
The InChIKey is ZSZXTHUOSDFSOE-IWIPYMOSSA-N. The full InChI is InChI=1S/C30H36N8O3/c1-18-24(35-28(39)32-18)15-21-17-31-38-26(34-23-9-10-23)16-25(36-27(21)38)33-22-7-5-19(6-8-22)20-11-13-37(14-12-20)29(40)41-30(2,3)4/h5-8,15-17,20,23,34H,1,9-14H2,2-4H3,(H,33,36)(H2,32,35,39)/b24-15-.
What are the key properties of tert-butyl 4-[4-[[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]piperidine-1-carboxylate?
tert-butyl 4-[4-[[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]piperidine-1-carboxylate has a molecular weight of 556.67 g/mol, XLogP of 3.42, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[7-(cyclopropylamino)-3-[(Z)-(5-methylidene-2-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 121257349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).