(3S)-1-[6-tert-butyl-1-[(2-chlorophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-3-ol

C20H24ClN5O — CID 85469533

IUPAC(3S)-1-[6-tert-butyl-1-[(2-chlorophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-3-ol
SMILESCC(C)(C)c1nc(N2CC[C@H](O)C2)c2cnn(Cc3ccccc3Cl)c2n1
InChIInChI=1S/C20H24ClN5O/c1-20(2,3)19-23-17(25-9-8-14(27)12-25)15-10-22-26(18(15)24-19)11-13-6-4-5-7-16(13)21/h4-7,10,14,27H,8-9,11-12H2,1-3H3/t14-/m0/s1
InChIKeyBNYCRWDNGITKDT-AWEZNQCLSA-N
MW385.90 g/mol
LogP3.40
Rot. Bonds3

About (3S)-1-[6-tert-butyl-1-[(2-chlorophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-3-ol

(3S)-1-[6-tert-butyl-1-[(2-chlorophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-3-ol (PubChem CID 85469533) has the molecular formula C20H24ClN5O and a molecular weight of 385.90 g/mol. Its IUPAC name is (3S)-1-[6-tert-butyl-1-[(2-chlorophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[6-tert-butyl-1-[(2-chlorophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-3-ol
PubChem CID85469533
Molecular FormulaC20H24ClN5O
Molecular Weight385.90 g/mol
Exact Mass385.17
IUPAC Name(3S)-1-[6-tert-butyl-1-[(2-chlorophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-3-ol
SMILESCC(C)(C)c1nc(N2CC[C@H](O)C2)c2cnn(Cc3ccccc3Cl)c2n1
InChIInChI=1S/C20H24ClN5O/c1-20(2,3)19-23-17(25-9-8-14(27)12-25)15-10-22-26(18(15)24-19)11-13-6-4-5-7-16(13)21/h4-7,10,14,27H,8-9,11-12H2,1-3H3/t14-/m0/s1
InChIKeyBNYCRWDNGITKDT-AWEZNQCLSA-N
XLogP3.40
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.90
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-1-[5-tert-butyl-3-[(2-chloro-3-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-ol
CID 86295836
1-[2-tert-butyl-9-[(2-chloro-3-pyridinyl)methyl]purin-6-yl]pyrrolidin-3-ol
CID 86763489
2-[(3S)-1-[2-tert-butyl-9-[(2-chlorophenyl)methyl]purin-6-yl]pyrrolidin-3-yl]acetamide
CID 140702049
1-[(2-chlorophenyl)methyl]-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrazolo[5,4-d]pyrimidine
CID 27825659
1-[6-tert-butyl-1-[1-(2H-tetrazol-5-yl)ethyl]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-3-ol
CID 118599322
5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-(1,2,6-triazaspiro[2.4]heptan-6-yl)triazolo[4,5-d]pyrimidine
CID 138602906
1-(2-tert-butyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-ol
CID 129170820
(3S)-1-[2-tert-butyl-7-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-ol
CID 86305337
1-[(2-chlorophenyl)methyl]-N-ethyl-6-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 80726880
(3S)-1-[2-tert-butyl-9-[(5-methyltetrazol-5-yl)methyl]purin-6-yl]pyrrolidin-3-ol
CID 134518362
(3R)-1-(3-chloroquinoxalin-2-yl)pyrrolidin-3-ol
CID 71649300
6-tert-butyl-1-phenyl-4-piperazin-1-ylpyrazolo[5,4-d]pyrimidine
CID 42805374

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[6-tert-butyl-1-[(2-chlorophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[6-tert-butyl-1-[(2-chlorophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-3-ol (CID 85469533) is (3S)-1-[6-tert-butyl-1-[(2-chlorophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[6-tert-butyl-1-[(2-chlorophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[6-tert-butyl-1-[(2-chlorophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-3-ol is CC(C)(C)c1nc(N2CC[C@H](O)C2)c2cnn(Cc3ccccc3Cl)c2n1.
What is the InChIKey of (3S)-1-[6-tert-butyl-1-[(2-chlorophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-3-ol?
The InChIKey is BNYCRWDNGITKDT-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H24ClN5O/c1-20(2,3)19-23-17(25-9-8-14(27)12-25)15-10-22-26(18(15)24-19)11-13-6-4-5-7-16(13)21/h4-7,10,14,27H,8-9,11-12H2,1-3H3/t14-/m0/s1.
What are the key properties of (3S)-1-[6-tert-butyl-1-[(2-chlorophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-3-ol?
(3S)-1-[6-tert-butyl-1-[(2-chlorophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-3-ol has a molecular weight of 385.90 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[6-tert-butyl-1-[(2-chlorophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-3-ol is sourced from PubChem (CID 85469533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).