benzyl 4-[4-amino-3-[3-methoxy-4-[(5-methylfuran-2-yl)methylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

C31H33N7O4 — CID 22346718

IUPACbenzyl 4-[4-amino-3-[3-methoxy-4-[(5-methylfuran-2-yl)methylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
SMILESCOc1cc(-c2nn(C3CCN(C(=O)OCc4ccccc4)CC3)c3ncnc(N)c23)ccc1NCc1ccc(C)o1
InChIInChI=1S/C31H33N7O4/c1-20-8-10-24(42-20)17-33-25-11-9-22(16-26(25)40-2)28-27-29(32)34-19-35-30(27)38(36-28)23-12-14-37(15-13-23)31(39)41-18-21-6-4-3-5-7-21/h3-11,16,19,23,33H,12-15,17-18H2,1-2H3,(H2,32,34,35)
InChIKeyBYYFQKVBSLSIRZ-UHFFFAOYSA-N
MW567.65 g/mol
LogP5.57
Rot. Bonds8

About benzyl 4-[4-amino-3-[3-methoxy-4-[(5-methylfuran-2-yl)methylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

benzyl 4-[4-amino-3-[3-methoxy-4-[(5-methylfuran-2-yl)methylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (PubChem CID 22346718) has the molecular formula C31H33N7O4 and a molecular weight of 567.65 g/mol. Its IUPAC name is benzyl 4-[4-amino-3-[3-methoxy-4-[(5-methylfuran-2-yl)methylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[4-amino-3-[3-methoxy-4-[(5-methylfuran-2-yl)methylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
PubChem CID22346718
Molecular FormulaC31H33N7O4
Molecular Weight567.65 g/mol
Exact Mass567.26
IUPAC Namebenzyl 4-[4-amino-3-[3-methoxy-4-[(5-methylfuran-2-yl)methylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
SMILESCOc1cc(-c2nn(C3CCN(C(=O)OCc4ccccc4)CC3)c3ncnc(N)c23)ccc1NCc1ccc(C)o1
InChIInChI=1S/C31H33N7O4/c1-20-8-10-24(42-20)17-33-25-11-9-22(16-26(25)40-2)28-27-29(32)34-19-35-30(27)38(36-28)23-12-14-37(15-13-23)31(39)41-18-21-6-4-3-5-7-21/h3-11,16,19,23,33H,12-15,17-18H2,1-2H3,(H2,32,34,35)
InChIKeyBYYFQKVBSLSIRZ-UHFFFAOYSA-N
XLogP5.57
TPSA133.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.65
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

3-[4-(benzylamino)-3-methoxyphenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 6539961
4-[4-amino-3-(4-amino-3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
CID 91065816
butyl 4-[4-amino-3-[4-(phenylmethoxycarbonylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 172753517
3-[3-chloro-4-[(5-methylfuran-2-yl)methylamino]phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 22346735
acetic acid;3-[4-[(5-methylfuran-2-yl)methylamino]phenyl]-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 22347321
tert-butyl 4-[4-amino-3-[4-(phenylmethoxycarbonylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 22346662
4-[4-amino-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
CID 118579161
N'-[4-[4-amino-3-[3-fluoro-4-[(5-methylfuran-2-yl)methylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine
CID 142967933
acetic acid;N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-2-methylbenzamide
CID 159666405
N-[4-[4-amino-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-phenylcyclopropane-1-carboxamide
CID 22347342
N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]benzamide
CID 6539956
N-[4-[4-amino-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]benzenesulfonamide
CID 46179759

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-amino-3-[3-methoxy-4-[(5-methylfuran-2-yl)methylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[4-amino-3-[3-methoxy-4-[(5-methylfuran-2-yl)methylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (CID 22346718) is benzyl 4-[4-amino-3-[3-methoxy-4-[(5-methylfuran-2-yl)methylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[4-amino-3-[3-methoxy-4-[(5-methylfuran-2-yl)methylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[4-amino-3-[3-methoxy-4-[(5-methylfuran-2-yl)methylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is COc1cc(-c2nn(C3CCN(C(=O)OCc4ccccc4)CC3)c3ncnc(N)c23)ccc1NCc1ccc(C)o1.
What is the InChIKey of benzyl 4-[4-amino-3-[3-methoxy-4-[(5-methylfuran-2-yl)methylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The InChIKey is BYYFQKVBSLSIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N7O4/c1-20-8-10-24(42-20)17-33-25-11-9-22(16-26(25)40-2)28-27-29(32)34-19-35-30(27)38(36-28)23-12-14-37(15-13-23)31(39)41-18-21-6-4-3-5-7-21/h3-11,16,19,23,33H,12-15,17-18H2,1-2H3,(H2,32,34,35).
What are the key properties of benzyl 4-[4-amino-3-[3-methoxy-4-[(5-methylfuran-2-yl)methylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
benzyl 4-[4-amino-3-[3-methoxy-4-[(5-methylfuran-2-yl)methylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate has a molecular weight of 567.65 g/mol, XLogP of 5.57, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[4-amino-3-[3-methoxy-4-[(5-methylfuran-2-yl)methylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 22346718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).