tert-butyl 5-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]indole-1-carboxylate

C27H36N8O2 — CID 127049792

IUPACtert-butyl 5-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]indole-1-carboxylate
SMILESCN(C)C1CCN(CCn2nc(-c3ccc4c(ccn4C(=O)OC(C)(C)C)c3)c3c(N)ncnc32)CC1
InChIInChI=1S/C27H36N8O2/c1-27(2,3)37-26(36)34-13-8-18-16-19(6-7-21(18)34)23-22-24(28)29-17-30-25(22)35(31-23)15-14-33-11-9-20(10-12-33)32(4)5/h6-8,13,16-17,20H,9-12,14-15H2,1-5H3,(H2,28,29,30)
InChIKeyUUHWVPAZZAVYTB-UHFFFAOYSA-N
MW504.64 g/mol
LogP3.84
Rot. Bonds5

About tert-butyl 5-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]indole-1-carboxylate

tert-butyl 5-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]indole-1-carboxylate (PubChem CID 127049792) has the molecular formula C27H36N8O2 and a molecular weight of 504.64 g/mol. Its IUPAC name is tert-butyl 5-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]indole-1-carboxylate
PubChem CID127049792
Molecular FormulaC27H36N8O2
Molecular Weight504.64 g/mol
Exact Mass504.30
IUPAC Nametert-butyl 5-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]indole-1-carboxylate
SMILESCN(C)C1CCN(CCn2nc(-c3ccc4c(ccn4C(=O)OC(C)(C)C)c3)c3c(N)ncnc32)CC1
InChIInChI=1S/C27H36N8O2/c1-27(2,3)37-26(36)34-13-8-18-16-19(6-7-21(18)34)23-22-24(28)29-17-30-25(22)35(31-23)15-14-33-11-9-20(10-12-33)32(4)5/h6-8,13,16-17,20H,9-12,14-15H2,1-5H3,(H2,28,29,30)
InChIKeyUUHWVPAZZAVYTB-UHFFFAOYSA-N
XLogP3.84
TPSA107.33 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.64
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]indole-1-carboxylate?
The IUPAC name of tert-butyl 5-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]indole-1-carboxylate (CID 127049792) is tert-butyl 5-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]indole-1-carboxylate is CN(C)C1CCN(CCn2nc(-c3ccc4c(ccn4C(=O)OC(C)(C)C)c3)c3c(N)ncnc32)CC1.
What is the InChIKey of tert-butyl 5-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]indole-1-carboxylate?
The InChIKey is UUHWVPAZZAVYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N8O2/c1-27(2,3)37-26(36)34-13-8-18-16-19(6-7-21(18)34)23-22-24(28)29-17-30-25(22)35(31-23)15-14-33-11-9-20(10-12-33)32(4)5/h6-8,13,16-17,20H,9-12,14-15H2,1-5H3,(H2,28,29,30).
What are the key properties of tert-butyl 5-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]indole-1-carboxylate?
tert-butyl 5-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]indole-1-carboxylate has a molecular weight of 504.64 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]indole-1-carboxylate is sourced from PubChem (CID 127049792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).