(3S,4R)-1-[(7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl)methyl]-4-[(4-chlorophenyl)sulfanylmethyl]pyrrolidin-3-ol

C17H19ClN6OS — CID 25016939

IUPAC(3S,4R)-1-[(7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl)methyl]-4-[(4-chlorophenyl)sulfanylmethyl]pyrrolidin-3-ol
SMILESNc1ncnc2c(CN3C[C@@H](CSc4ccc(Cl)cc4)[C@H](O)C3)[nH]nc12
InChIInChI=1S/C17H19ClN6OS/c18-11-1-3-12(4-2-11)26-8-10-5-24(7-14(10)25)6-13-15-16(23-22-13)17(19)21-9-20-15/h1-4,9-10,14,25H,5-8H2,(H,22,23)(H2,19,20,21)/t10-,14+/m0/s1
InChIKeyJHNIMVNUXMLKRP-IINYFYTJSA-N
MW390.90 g/mol
LogP2.17
Rot. Bonds5

About (3S,4R)-1-[(7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl)methyl]-4-[(4-chlorophenyl)sulfanylmethyl]pyrrolidin-3-ol

(3S,4R)-1-[(7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl)methyl]-4-[(4-chlorophenyl)sulfanylmethyl]pyrrolidin-3-ol (PubChem CID 25016939) has the molecular formula C17H19ClN6OS and a molecular weight of 390.90 g/mol. Its IUPAC name is (3S,4R)-1-[(7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl)methyl]-4-[(4-chlorophenyl)sulfanylmethyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-1-[(7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl)methyl]-4-[(4-chlorophenyl)sulfanylmethyl]pyrrolidin-3-ol
PubChem CID25016939
Molecular FormulaC17H19ClN6OS
Molecular Weight390.90 g/mol
Exact Mass390.10
IUPAC Name(3S,4R)-1-[(7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl)methyl]-4-[(4-chlorophenyl)sulfanylmethyl]pyrrolidin-3-ol
SMILESNc1ncnc2c(CN3C[C@@H](CSc4ccc(Cl)cc4)[C@H](O)C3)[nH]nc12
InChIInChI=1S/C17H19ClN6OS/c18-11-1-3-12(4-2-11)26-8-10-5-24(7-14(10)25)6-13-15-16(23-22-13)17(19)21-9-20-15/h1-4,9-10,14,25H,5-8H2,(H,22,23)(H2,19,20,21)/t10-,14+/m0/s1
InChIKeyJHNIMVNUXMLKRP-IINYFYTJSA-N
XLogP2.17
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.90
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3S,4R)-1-[(7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl)methyl]-4-[(4-chlorophenyl)sulfanylmethyl]pyrrolidin-3-ol with MolForge

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Related Compounds

(3R,4S)-1-[2-(7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl)ethyl]-4-[(3-chlorophenyl)sulfanylmethyl]pyrrolidin-3-ol
CID 11990590
(3R,4S)-1-[2-(7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl)ethyl]-4-(hydroxymethyl)pyrrolidin-3-ol
CID 11990569
7-[[(3S,4S)-3-[(4-chlorophenyl)sulfanylmethyl]-4-hydroxypyrrolidin-1-yl]methyl]-3,5-dihydrocyclopenta[d]pyrimidin-4-one
CID 136600959
3-[[(3S,4R)-3-hydroxy-4-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]-2,4-dihydropyrazolo[4,3-d]pyrimidine-5,7-dione
CID 25016686
(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(benzylsulfanylmethyl)pyrrolidin-3-ol
CID 10067695
(3S,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(2-methoxyethylsulfanylmethyl)pyrrolidin-3-ol
CID 73213975
(3S,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(butylsulfanylmethyl)pyrrolidin-3-ol
CID 73213610
1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(butylsulfanylmethyl)pyrrolidin-3-ol
CID 72829752
(4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(pentylsulfanylmethyl)pyrrolidin-3-ol
CID 147240131
1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(2H-triazol-4-ylmethyl)pyrrolidin-3-ol
CID 123905548
1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-pentylpyrrolidin-3-ol
CID 123651063
(3R)-1-[(4-amino-5H-cyclopenta[d]pyrimidin-7-yl)methyl]-4-ethylpyrrolidin-3-ol
CID 159854721

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl)methyl]-4-[(4-chlorophenyl)sulfanylmethyl]pyrrolidin-3-ol?
The IUPAC name of (3S,4R)-1-[(7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl)methyl]-4-[(4-chlorophenyl)sulfanylmethyl]pyrrolidin-3-ol (CID 25016939) is (3S,4R)-1-[(7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl)methyl]-4-[(4-chlorophenyl)sulfanylmethyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S,4R)-1-[(7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl)methyl]-4-[(4-chlorophenyl)sulfanylmethyl]pyrrolidin-3-ol?
The canonical SMILES for (3S,4R)-1-[(7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl)methyl]-4-[(4-chlorophenyl)sulfanylmethyl]pyrrolidin-3-ol is Nc1ncnc2c(CN3C[C@@H](CSc4ccc(Cl)cc4)[C@H](O)C3)[nH]nc12.
What is the InChIKey of (3S,4R)-1-[(7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl)methyl]-4-[(4-chlorophenyl)sulfanylmethyl]pyrrolidin-3-ol?
The InChIKey is JHNIMVNUXMLKRP-IINYFYTJSA-N. The full InChI is InChI=1S/C17H19ClN6OS/c18-11-1-3-12(4-2-11)26-8-10-5-24(7-14(10)25)6-13-15-16(23-22-13)17(19)21-9-20-15/h1-4,9-10,14,25H,5-8H2,(H,22,23)(H2,19,20,21)/t10-,14+/m0/s1.
What are the key properties of (3S,4R)-1-[(7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl)methyl]-4-[(4-chlorophenyl)sulfanylmethyl]pyrrolidin-3-ol?
(3S,4R)-1-[(7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl)methyl]-4-[(4-chlorophenyl)sulfanylmethyl]pyrrolidin-3-ol has a molecular weight of 390.90 g/mol, XLogP of 2.17, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl)methyl]-4-[(4-chlorophenyl)sulfanylmethyl]pyrrolidin-3-ol is sourced from PubChem (CID 25016939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).