6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidine

C21H25F2N5O — CID 85469531

IUPAC6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidine
SMILESCOc1ccc(Cn2ncc3c(N4CCC(F)(F)C4)nc(C(C)(C)C)nc32)cc1
InChIInChI=1S/C21H25F2N5O/c1-20(2,3)19-25-17(27-10-9-21(22,23)13-27)16-11-24-28(18(16)26-19)12-14-5-7-15(29-4)8-6-14/h5-8,11H,9-10,12-13H2,1-4H3
InChIKeyOMQNCLGQJHKZCM-UHFFFAOYSA-N
MW401.46 g/mol
LogP4.03
Rot. Bonds4

About 6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidine

6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidine (PubChem CID 85469531) has the molecular formula C21H25F2N5O and a molecular weight of 401.46 g/mol. Its IUPAC name is 6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidine
PubChem CID85469531
Molecular FormulaC21H25F2N5O
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Name6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidine
SMILESCOc1ccc(Cn2ncc3c(N4CCC(F)(F)C4)nc(C(C)(C)C)nc32)cc1
InChIInChI=1S/C21H25F2N5O/c1-20(2,3)19-25-17(27-10-9-21(22,23)13-27)16-11-24-28(18(16)26-19)12-14-5-7-15(29-4)8-6-14/h5-8,11H,9-10,12-13H2,1-4H3
InChIKeyOMQNCLGQJHKZCM-UHFFFAOYSA-N
XLogP4.03
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidine?
The IUPAC name of 6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidine (CID 85469531) is 6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidine is COc1ccc(Cn2ncc3c(N4CCC(F)(F)C4)nc(C(C)(C)C)nc32)cc1.
What is the InChIKey of 6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidine?
The InChIKey is OMQNCLGQJHKZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N5O/c1-20(2,3)19-25-17(27-10-9-21(22,23)13-27)16-11-24-28(18(16)26-19)12-14-5-7-15(29-4)8-6-14/h5-8,11H,9-10,12-13H2,1-4H3.
What are the key properties of 6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidine?
6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidine has a molecular weight of 401.46 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 85469531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).