tert-butyl-[3-[4-[[4-[(3-morpholin-4-ylphenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]propyl]carbamic acid

C27H35N9O3 — CID 67112139

IUPACtert-butyl-[3-[4-[[4-[(3-morpholin-4-ylphenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]propyl]carbamic acid
SMILESCC(C)(C)N(CCCn1cc(Nc2nc(Cc3cccc(N4CCOCC4)c3)c3cn[nH]c3n2)cn1)C(=O)O
InChIInChI=1S/C27H35N9O3/c1-27(2,3)36(26(37)38)9-5-8-35-18-20(16-29-35)30-25-31-23(22-17-28-33-24(22)32-25)15-19-6-4-7-21(14-19)34-10-12-39-13-11-34/h4,6-7,14,16-18H,5,8-13,15H2,1-3H3,(H,37,38)(H2,28,30,31,32,33)
InChIKeyPAUQEBBBBOYVTJ-UHFFFAOYSA-N
MW533.64 g/mol
LogP3.89
Rot. Bonds9

About tert-butyl-[3-[4-[[4-[(3-morpholin-4-ylphenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]propyl]carbamic acid

tert-butyl-[3-[4-[[4-[(3-morpholin-4-ylphenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]propyl]carbamic acid (PubChem CID 67112139) has the molecular formula C27H35N9O3 and a molecular weight of 533.64 g/mol. Its IUPAC name is tert-butyl-[3-[4-[[4-[(3-morpholin-4-ylphenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]propyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[3-[4-[[4-[(3-morpholin-4-ylphenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]propyl]carbamic acid
PubChem CID67112139
Molecular FormulaC27H35N9O3
Molecular Weight533.64 g/mol
Exact Mass533.29
IUPAC Nametert-butyl-[3-[4-[[4-[(3-morpholin-4-ylphenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]propyl]carbamic acid
SMILESCC(C)(C)N(CCCn1cc(Nc2nc(Cc3cccc(N4CCOCC4)c3)c3cn[nH]c3n2)cn1)C(=O)O
InChIInChI=1S/C27H35N9O3/c1-27(2,3)36(26(37)38)9-5-8-35-18-20(16-29-35)30-25-31-23(22-17-28-33-24(22)32-25)15-19-6-4-7-21(14-19)34-10-12-39-13-11-34/h4,6-7,14,16-18H,5,8-13,15H2,1-3H3,(H,37,38)(H2,28,30,31,32,33)
InChIKeyPAUQEBBBBOYVTJ-UHFFFAOYSA-N
XLogP3.89
TPSA137.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.64
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-cyclopropyl-3-[4-[[1-[(3-morpholin-4-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]propanamide
CID 56932417
4-[(3-bromo-2-fluorophenyl)methyl]-N-[1-[3-(dimethylamino)propyl]pyrazol-4-yl]-1H-pyrazolo[3,4-d]pyrimidin-6-amine
CID 123668786
2-[4-[[4-[(2,3-difluoro-5-piperazin-1-ylphenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol
CID 67112352
tert-butyl 3-[[4-[[4-[(2-fluorophenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate
CID 123469510
4-[[3-amino-2-(trifluoromethyl)phenyl]methyl]-N-(2-morpholin-4-ylethyl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine
CID 68977886
N-[1-[3-(dimethylamino)propyl]pyrazol-4-yl]-1-[(2,3,6-trifluoro-5-morpholin-4-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine
CID 56932465
4-(3-aminophenyl)-N-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine
CID 172684015
[3-[3-[[[2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-5-morpholin-4-ylpyrimidin-4-yl]amino]methyl]anilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate
CID 155757298
2-[4-[[1-[(2-fluoro-5-morpholin-4-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol
CID 56932467
N-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1H-indazole-7-carboxamide
CID 138994426
6-N-(2-ethoxy-4-morpholin-4-ylphenyl)-4-N-(2-methylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
CID 25226479
N-(1-methylpyrazol-4-yl)-1-[(3-piperidin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine
CID 56932982

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-[4-[[4-[(3-morpholin-4-ylphenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]propyl]carbamic acid?
The IUPAC name of tert-butyl-[3-[4-[[4-[(3-morpholin-4-ylphenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]propyl]carbamic acid (CID 67112139) is tert-butyl-[3-[4-[[4-[(3-morpholin-4-ylphenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]propyl]carbamic acid.
What is the SMILES notation for tert-butyl-[3-[4-[[4-[(3-morpholin-4-ylphenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]propyl]carbamic acid?
The canonical SMILES for tert-butyl-[3-[4-[[4-[(3-morpholin-4-ylphenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]propyl]carbamic acid is CC(C)(C)N(CCCn1cc(Nc2nc(Cc3cccc(N4CCOCC4)c3)c3cn[nH]c3n2)cn1)C(=O)O.
What is the InChIKey of tert-butyl-[3-[4-[[4-[(3-morpholin-4-ylphenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]propyl]carbamic acid?
The InChIKey is PAUQEBBBBOYVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N9O3/c1-27(2,3)36(26(37)38)9-5-8-35-18-20(16-29-35)30-25-31-23(22-17-28-33-24(22)32-25)15-19-6-4-7-21(14-19)34-10-12-39-13-11-34/h4,6-7,14,16-18H,5,8-13,15H2,1-3H3,(H,37,38)(H2,28,30,31,32,33).
What are the key properties of tert-butyl-[3-[4-[[4-[(3-morpholin-4-ylphenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]propyl]carbamic acid?
tert-butyl-[3-[4-[[4-[(3-morpholin-4-ylphenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]propyl]carbamic acid has a molecular weight of 533.64 g/mol, XLogP of 3.89, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[3-[4-[[4-[(3-morpholin-4-ylphenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]propyl]carbamic acid is sourced from PubChem (CID 67112139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).