tert-butyl 4-[[2-amino-4-fluoro-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)phenyl]methylideneamino]piperidine-1-carboxylate

C24H28FN7O3 — CID 166537231

IUPACtert-butyl 4-[[2-amino-4-fluoro-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)phenyl]methylideneamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(/N=C/c2cc(NC(=O)c3cnn4cccnc34)c(F)cc2N)CC1
InChIInChI=1S/C24H28FN7O3/c1-24(2,3)35-23(34)31-9-5-16(6-10-31)28-13-15-11-20(18(25)12-19(15)26)30-22(33)17-14-29-32-8-4-7-27-21(17)32/h4,7-8,11-14,16H,5-6,9-10,26H2,1-3H3,(H,30,33)/b28-13+
InChIKeyIBZFYQYPXQYAQT-XODNFHPESA-N
MW481.53 g/mol
LogP3.52
Rot. Bonds4

About tert-butyl 4-[[2-amino-4-fluoro-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)phenyl]methylideneamino]piperidine-1-carboxylate

tert-butyl 4-[[2-amino-4-fluoro-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)phenyl]methylideneamino]piperidine-1-carboxylate (PubChem CID 166537231) has the molecular formula C24H28FN7O3 and a molecular weight of 481.53 g/mol. Its IUPAC name is tert-butyl 4-[[2-amino-4-fluoro-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)phenyl]methylideneamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-amino-4-fluoro-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)phenyl]methylideneamino]piperidine-1-carboxylate
PubChem CID166537231
Molecular FormulaC24H28FN7O3
Molecular Weight481.53 g/mol
Exact Mass481.22
IUPAC Nametert-butyl 4-[[2-amino-4-fluoro-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)phenyl]methylideneamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(/N=C/c2cc(NC(=O)c3cnn4cccnc34)c(F)cc2N)CC1
InChIInChI=1S/C24H28FN7O3/c1-24(2,3)35-23(34)31-9-5-16(6-10-31)28-13-15-11-20(18(25)12-19(15)26)30-22(33)17-14-29-32-8-4-7-27-21(17)32/h4,7-8,11-14,16H,5-6,9-10,26H2,1-3H3,(H,30,33)/b28-13+
InChIKeyIBZFYQYPXQYAQT-XODNFHPESA-N
XLogP3.52
TPSA127.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.53
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-amino-5-[(4-aminocyclohexyl)iminomethyl]-2-methoxy-N-pyrazolo[1,5-a]pyrimidin-3-ylbenzamide
CID 163396531
tert-butyl 4-[[2-amino-5-[[3-amino-2-(5-chloropyrimidin-2-yl)prop-2-enoyl]amino]-4-(2-hydroxypropan-2-yl)phenyl]methylideneamino]piperidine-1-carboxylate
CID 174029330
tert-butyl 4-[4-[6-amino-5-[(2-fluorophenyl)carbamoyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 164524564
tert-butyl 4-[4-[formyl-[[2-methyl-4-propan-2-yloxy-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)phenyl]methyl]amino]cyclohexyl]piperazine-1-carboxylate
CID 167250962
N-[4-amino-2-(cyclopropylmethoxy)-5-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2-azaspiro[3.5]nonan-7-yl]piperidin-4-yl]iminomethyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 166537038
N-(2,3,5,6-tetrafluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19414444
tert-butyl N-[(3S)-1-[2-[3-(5-chloro-2-methoxyphenyl)-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]pyrrolidin-3-yl]carbamate
CID 70497552
N-[2-(azepan-1-yl)-5-ethyl-4-(hydroxymethoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;ethane
CID 145338731
N-[[1-[4-chloro-2-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)phenyl]piperidin-4-yl]methyl]-methylboronamidic acid
CID 58056104
tert-butyl 4-[1-(2,4-difluorophenyl)-4-[(2-methylphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46281147
N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140844597
N-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19414443

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-amino-4-fluoro-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)phenyl]methylideneamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-amino-4-fluoro-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)phenyl]methylideneamino]piperidine-1-carboxylate (CID 166537231) is tert-butyl 4-[[2-amino-4-fluoro-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)phenyl]methylideneamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-amino-4-fluoro-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)phenyl]methylideneamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-amino-4-fluoro-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)phenyl]methylideneamino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(/N=C/c2cc(NC(=O)c3cnn4cccnc34)c(F)cc2N)CC1.
What is the InChIKey of tert-butyl 4-[[2-amino-4-fluoro-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)phenyl]methylideneamino]piperidine-1-carboxylate?
The InChIKey is IBZFYQYPXQYAQT-XODNFHPESA-N. The full InChI is InChI=1S/C24H28FN7O3/c1-24(2,3)35-23(34)31-9-5-16(6-10-31)28-13-15-11-20(18(25)12-19(15)26)30-22(33)17-14-29-32-8-4-7-27-21(17)32/h4,7-8,11-14,16H,5-6,9-10,26H2,1-3H3,(H,30,33)/b28-13+.
What are the key properties of tert-butyl 4-[[2-amino-4-fluoro-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)phenyl]methylideneamino]piperidine-1-carboxylate?
tert-butyl 4-[[2-amino-4-fluoro-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)phenyl]methylideneamino]piperidine-1-carboxylate has a molecular weight of 481.53 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-amino-4-fluoro-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)phenyl]methylideneamino]piperidine-1-carboxylate is sourced from PubChem (CID 166537231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).