1-tert-butyl-6-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C18H25N7OS — CID 137261412

IUPAC1-tert-butyl-6-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1csc(N2CCCN(c3nc4c(cnn4C(C)(C)C)c(=O)[nH]3)CC2)n1
InChIInChI=1S/C18H25N7OS/c1-12-11-27-17(20-12)24-7-5-6-23(8-9-24)16-21-14-13(15(26)22-16)10-19-25(14)18(2,3)4/h10-11H,5-9H2,1-4H3,(H,21,22,26)
InChIKeyRRWLEQIQAUKOEZ-UHFFFAOYSA-N
MW387.51 g/mol
LogP2.36
Rot. Bonds2

About 1-tert-butyl-6-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-tert-butyl-6-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137261412) has the molecular formula C18H25N7OS and a molecular weight of 387.51 g/mol. Its IUPAC name is 1-tert-butyl-6-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-tert-butyl-6-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137261412
Molecular FormulaC18H25N7OS
Molecular Weight387.51 g/mol
Exact Mass387.18
IUPAC Name1-tert-butyl-6-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1csc(N2CCCN(c3nc4c(cnn4C(C)(C)C)c(=O)[nH]3)CC2)n1
InChIInChI=1S/C18H25N7OS/c1-12-11-27-17(20-12)24-7-5-6-23(8-9-24)16-21-14-13(15(26)22-16)10-19-25(14)18(2,3)4/h10-11H,5-9H2,1-4H3,(H,21,22,26)
InChIKeyRRWLEQIQAUKOEZ-UHFFFAOYSA-N
XLogP2.36
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-tert-butyl-6-(4-methylsulfonyl-1,4-diazepan-1-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137260961
ethyl 2-[4-(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-1,4-diazepan-1-yl]acetate
CID 137271753
2-[4-(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)piperazin-1-yl]acetamide
CID 137260904
1-tert-butyl-6-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137264676
1-tert-butyl-6-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137260721
1-tert-butyl-6-[4-(3-methoxyphenyl)piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137260725
1-tert-butyl-6-[4-(1H-imidazol-5-yl)piperidin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 138050416
1-tert-butyl-6-[3-(morpholin-4-ylmethyl)piperidin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137275457
1-tert-butyl-6-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137268878
1-tert-butyl-6-[4-(2-phenylacetyl)piperazin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137261139
1-tert-butyl-6-(3-pyrazol-1-ylpiperidin-1-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137261672
1-tert-butyl-6-[3-(fluoromethyl)pyrrolidin-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 146108984

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-6-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-tert-butyl-6-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137261412) is 1-tert-butyl-6-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-tert-butyl-6-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-tert-butyl-6-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is Cc1csc(N2CCCN(c3nc4c(cnn4C(C)(C)C)c(=O)[nH]3)CC2)n1.
What is the InChIKey of 1-tert-butyl-6-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is RRWLEQIQAUKOEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N7OS/c1-12-11-27-17(20-12)24-7-5-6-23(8-9-24)16-21-14-13(15(26)22-16)10-19-25(14)18(2,3)4/h10-11H,5-9H2,1-4H3,(H,21,22,26).
What are the key properties of 1-tert-butyl-6-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-tert-butyl-6-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 387.51 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-6-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137261412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).