tert-butyl 4-[4-[4-amino-3-(4-fluoro-3-nitrophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazine-1-carboxylate

C26H33FN8O4 — CID 78243756

IUPACtert-butyl 4-[4-[4-amino-3-(4-fluoro-3-nitrophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C2CCC(n3nc(-c4ccc(F)c([N+](=O)[O-])c4)c4c(N)ncnc43)CC2)CC1
InChIInChI=1S/C26H33FN8O4/c1-26(2,3)39-25(36)33-12-10-32(11-13-33)17-5-7-18(8-6-17)34-24-21(23(28)29-15-30-24)22(31-34)16-4-9-19(27)20(14-16)35(37)38/h4,9,14-15,17-18H,5-8,10-13H2,1-3H3,(H2,28,29,30)
InChIKeyNNTFWFMSFJPHLU-UHFFFAOYSA-N
MW540.60 g/mol
LogP4.16
Rot. Bonds4

About tert-butyl 4-[4-[4-amino-3-(4-fluoro-3-nitrophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazine-1-carboxylate

tert-butyl 4-[4-[4-amino-3-(4-fluoro-3-nitrophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazine-1-carboxylate (PubChem CID 78243756) has the molecular formula C26H33FN8O4 and a molecular weight of 540.60 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-amino-3-(4-fluoro-3-nitrophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[4-amino-3-(4-fluoro-3-nitrophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazine-1-carboxylate
PubChem CID78243756
Molecular FormulaC26H33FN8O4
Molecular Weight540.60 g/mol
Exact Mass540.26
IUPAC Nametert-butyl 4-[4-[4-amino-3-(4-fluoro-3-nitrophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C2CCC(n3nc(-c4ccc(F)c([N+](=O)[O-])c4)c4c(N)ncnc43)CC2)CC1
InChIInChI=1S/C26H33FN8O4/c1-26(2,3)39-25(36)33-12-10-32(11-13-33)17-5-7-18(8-6-17)34-24-21(23(28)29-15-30-24)22(31-34)16-4-9-19(27)20(14-16)35(37)38/h4,9,14-15,17-18H,5-8,10-13H2,1-3H3,(H2,28,29,30)
InChIKeyNNTFWFMSFJPHLU-UHFFFAOYSA-N
XLogP4.16
TPSA145.54 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.60
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Riociguat
CID 11304743
methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-[(4-fluorophenyl)methyl]carbamate
CID 56646458
methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-[(3-fluorophenyl)methyl]carbamate
CID 56646459
methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-[(2-fluorophenyl)methyl]carbamate
CID 56646460
Carbamic acid, N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]-1H-pyrazolo[3,4-b]pyridin-3-yl]-5-pyrimidinyl]-N-ethyl-, methyl ester
CID 68075795
tert-butyl N-[4-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]carbamate
CID 124088843
US9695181, IIc
CID 121423012
1-[(3R)-3-[4-amino-3-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one
CID 137646546
1-[(3R)-3-[4-amino-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one
CID 137656744
tert-butyl N-[3-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]carbamate
CID 124088868
1-[4-[5-[4-Amino-3-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one
CID 166626230
Tert-butyl 3-[4-amino-3-[2-fluoro-4-(2-nitrobenzoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 121475581

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[4-amino-3-(4-fluoro-3-nitrophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[4-amino-3-(4-fluoro-3-nitrophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazine-1-carboxylate (CID 78243756) is tert-butyl 4-[4-[4-amino-3-(4-fluoro-3-nitrophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[4-amino-3-(4-fluoro-3-nitrophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[4-amino-3-(4-fluoro-3-nitrophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C2CCC(n3nc(-c4ccc(F)c([N+](=O)[O-])c4)c4c(N)ncnc43)CC2)CC1.
What is the InChIKey of tert-butyl 4-[4-[4-amino-3-(4-fluoro-3-nitrophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazine-1-carboxylate?
The InChIKey is NNTFWFMSFJPHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN8O4/c1-26(2,3)39-25(36)33-12-10-32(11-13-33)17-5-7-18(8-6-17)34-24-21(23(28)29-15-30-24)22(31-34)16-4-9-19(27)20(14-16)35(37)38/h4,9,14-15,17-18H,5-8,10-13H2,1-3H3,(H2,28,29,30).
What are the key properties of tert-butyl 4-[4-[4-amino-3-(4-fluoro-3-nitrophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[4-amino-3-(4-fluoro-3-nitrophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazine-1-carboxylate has a molecular weight of 540.60 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[4-amino-3-(4-fluoro-3-nitrophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazine-1-carboxylate is sourced from PubChem (CID 78243756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).