propan-2-yl 4-[4-[(1-benzylindazol-5-yl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

C29H32N8O2 — CID 53258619

IUPACpropan-2-yl 4-[4-[(1-benzylindazol-5-yl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(n2ncc3c(NCc4ccc5c(cnn5Cc5ccccc5)c4)ncnc32)CC1
InChIInChI=1S/C29H32N8O2/c1-20(2)39-29(38)35-12-10-24(11-13-35)37-28-25(17-34-37)27(31-19-32-28)30-15-22-8-9-26-23(14-22)16-33-36(26)18-21-6-4-3-5-7-21/h3-9,14,16-17,19-20,24H,10-13,15,18H2,1-2H3,(H,30,31,32)
InChIKeyKUYRUNBOMRTWSX-UHFFFAOYSA-N
MW524.63 g/mol
LogP5.02
Rot. Bonds7

About propan-2-yl 4-[4-[(1-benzylindazol-5-yl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

propan-2-yl 4-[4-[(1-benzylindazol-5-yl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (PubChem CID 53258619) has the molecular formula C29H32N8O2 and a molecular weight of 524.63 g/mol. Its IUPAC name is propan-2-yl 4-[4-[(1-benzylindazol-5-yl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[4-[(1-benzylindazol-5-yl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
PubChem CID53258619
Molecular FormulaC29H32N8O2
Molecular Weight524.63 g/mol
Exact Mass524.26
IUPAC Namepropan-2-yl 4-[4-[(1-benzylindazol-5-yl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(n2ncc3c(NCc4ccc5c(cnn5Cc5ccccc5)c4)ncnc32)CC1
InChIInChI=1S/C29H32N8O2/c1-20(2)39-29(38)35-12-10-24(11-13-35)37-28-25(17-34-37)27(31-19-32-28)30-15-22-8-9-26-23(14-22)16-33-36(26)18-21-6-4-3-5-7-21/h3-9,14,16-17,19-20,24H,10-13,15,18H2,1-2H3,(H,30,31,32)
InChIKeyKUYRUNBOMRTWSX-UHFFFAOYSA-N
XLogP5.02
TPSA102.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.63
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[4-[(1-benzylindazol-5-yl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[4-[(1-benzylindazol-5-yl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (CID 53258619) is propan-2-yl 4-[4-[(1-benzylindazol-5-yl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[4-[(1-benzylindazol-5-yl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[4-[(1-benzylindazol-5-yl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(n2ncc3c(NCc4ccc5c(cnn5Cc5ccccc5)c4)ncnc32)CC1.
What is the InChIKey of propan-2-yl 4-[4-[(1-benzylindazol-5-yl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The InChIKey is KUYRUNBOMRTWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N8O2/c1-20(2)39-29(38)35-12-10-24(11-13-35)37-28-25(17-34-37)27(31-19-32-28)30-15-22-8-9-26-23(14-22)16-33-36(26)18-21-6-4-3-5-7-21/h3-9,14,16-17,19-20,24H,10-13,15,18H2,1-2H3,(H,30,31,32).
What are the key properties of propan-2-yl 4-[4-[(1-benzylindazol-5-yl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
propan-2-yl 4-[4-[(1-benzylindazol-5-yl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate has a molecular weight of 524.63 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[4-[(1-benzylindazol-5-yl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 53258619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).