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

C30H35N7O5 — CID 22346687

IUPACbenzyl 4-[4-amino-3-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
SMILESCOc1cc(-c2nn(C3CCN(C(=O)OCc4ccccc4)CC3)c3ncnc(N)c23)ccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C30H35N7O5/c1-30(2,3)42-28(38)34-22-11-10-20(16-23(22)40-4)25-24-26(31)32-18-33-27(24)37(35-25)21-12-14-36(15-13-21)29(39)41-17-19-8-6-5-7-9-19/h5-11,16,18,21H,12-15,17H2,1-4H3,(H,34,38)(H2,31,32,33)
InChIKeyPCDTXJZUOIXEHW-UHFFFAOYSA-N
MW573.65 g/mol
LogP5.40
Rot. Bonds6

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

benzyl 4-[4-amino-3-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (PubChem CID 22346687) has the molecular formula C30H35N7O5 and a molecular weight of 573.65 g/mol. Its IUPAC name is benzyl 4-[4-amino-3-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[4-amino-3-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
PubChem CID22346687
Molecular FormulaC30H35N7O5
Molecular Weight573.65 g/mol
Exact Mass573.27
IUPAC Namebenzyl 4-[4-amino-3-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
SMILESCOc1cc(-c2nn(C3CCN(C(=O)OCc4ccccc4)CC3)c3ncnc(N)c23)ccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C30H35N7O5/c1-30(2,3)42-28(38)34-22-11-10-20(16-23(22)40-4)25-24-26(31)32-18-33-27(24)37(35-25)21-12-14-36(15-13-21)29(39)41-17-19-8-6-5-7-9-19/h5-11,16,18,21H,12-15,17H2,1-4H3,(H,34,38)(H2,31,32,33)
InChIKeyPCDTXJZUOIXEHW-UHFFFAOYSA-N
XLogP5.40
TPSA146.72 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.65
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-amino-3-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[4-amino-3-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (CID 22346687) is benzyl 4-[4-amino-3-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]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-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[4-amino-3-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is COc1cc(-c2nn(C3CCN(C(=O)OCc4ccccc4)CC3)c3ncnc(N)c23)ccc1NC(=O)OC(C)(C)C.
What is the InChIKey of benzyl 4-[4-amino-3-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The InChIKey is PCDTXJZUOIXEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7O5/c1-30(2,3)42-28(38)34-22-11-10-20(16-23(22)40-4)25-24-26(31)32-18-33-27(24)37(35-25)21-12-14-36(15-13-21)29(39)41-17-19-8-6-5-7-9-19/h5-11,16,18,21H,12-15,17H2,1-4H3,(H,34,38)(H2,31,32,33).
What are the key properties of benzyl 4-[4-amino-3-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
benzyl 4-[4-amino-3-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate has a molecular weight of 573.65 g/mol, XLogP of 5.40, 6 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-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 22346687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).