6-[[1-(3-bromophenyl)pyrrolidin-3-yl]methylamino]-1-tert-butyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

C20H25BrN6O — CID 137261425

IUPAC6-[[1-(3-bromophenyl)pyrrolidin-3-yl]methylamino]-1-tert-butyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)(C)n1ncc2c(=O)[nH]c(NCC3CCN(c4cccc(Br)c4)C3)nc21
InChIInChI=1S/C20H25BrN6O/c1-20(2,3)27-17-16(11-23-27)18(28)25-19(24-17)22-10-13-7-8-26(12-13)15-6-4-5-14(21)9-15/h4-6,9,11,13H,7-8,10,12H2,1-3H3,(H2,22,24,25,28)
InChIKeyLNIXEXKADFTNJI-UHFFFAOYSA-N
MW445.37 g/mol
LogP3.58
Rot. Bonds4

About 6-[[1-(3-bromophenyl)pyrrolidin-3-yl]methylamino]-1-tert-butyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-[[1-(3-bromophenyl)pyrrolidin-3-yl]methylamino]-1-tert-butyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137261425) has the molecular formula C20H25BrN6O and a molecular weight of 445.37 g/mol. Its IUPAC name is 6-[[1-(3-bromophenyl)pyrrolidin-3-yl]methylamino]-1-tert-butyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[[1-(3-bromophenyl)pyrrolidin-3-yl]methylamino]-1-tert-butyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137261425
Molecular FormulaC20H25BrN6O
Molecular Weight445.37 g/mol
Exact Mass444.13
IUPAC Name6-[[1-(3-bromophenyl)pyrrolidin-3-yl]methylamino]-1-tert-butyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)(C)n1ncc2c(=O)[nH]c(NCC3CCN(c4cccc(Br)c4)C3)nc21
InChIInChI=1S/C20H25BrN6O/c1-20(2,3)27-17-16(11-23-27)18(28)25-19(24-17)22-10-13-7-8-26(12-13)15-6-4-5-14(21)9-15/h4-6,9,11,13H,7-8,10,12H2,1-3H3,(H2,22,24,25,28)
InChIKeyLNIXEXKADFTNJI-UHFFFAOYSA-N
XLogP3.58
TPSA78.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.37
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[1-(3-bromophenyl)pyrrolidin-3-yl]methylamino]-1-tert-butyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[[1-(3-bromophenyl)pyrrolidin-3-yl]methylamino]-1-tert-butyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137261425) is 6-[[1-(3-bromophenyl)pyrrolidin-3-yl]methylamino]-1-tert-butyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[[1-(3-bromophenyl)pyrrolidin-3-yl]methylamino]-1-tert-butyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[[1-(3-bromophenyl)pyrrolidin-3-yl]methylamino]-1-tert-butyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is CC(C)(C)n1ncc2c(=O)[nH]c(NCC3CCN(c4cccc(Br)c4)C3)nc21.
What is the InChIKey of 6-[[1-(3-bromophenyl)pyrrolidin-3-yl]methylamino]-1-tert-butyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is LNIXEXKADFTNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN6O/c1-20(2,3)27-17-16(11-23-27)18(28)25-19(24-17)22-10-13-7-8-26(12-13)15-6-4-5-14(21)9-15/h4-6,9,11,13H,7-8,10,12H2,1-3H3,(H2,22,24,25,28).
What are the key properties of 6-[[1-(3-bromophenyl)pyrrolidin-3-yl]methylamino]-1-tert-butyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[[1-(3-bromophenyl)pyrrolidin-3-yl]methylamino]-1-tert-butyl-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 445.37 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-(3-bromophenyl)pyrrolidin-3-yl]methylamino]-1-tert-butyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137261425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).