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

C18H21ClN6OS — CID 11990590

IUPAC(3R,4S)-1-[2-(7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl)ethyl]-4-[(3-chlorophenyl)sulfanylmethyl]pyrrolidin-3-ol
SMILESNc1ncnc2c(CCN3C[C@H](CSc4cccc(Cl)c4)[C@@H](O)C3)[nH]nc12
InChIInChI=1S/C18H21ClN6OS/c19-12-2-1-3-13(6-12)27-9-11-7-25(8-15(11)26)5-4-14-16-17(24-23-14)18(20)22-10-21-16/h1-3,6,10-11,15,26H,4-5,7-9H2,(H,23,24)(H2,20,21,22)/t11-,15+/m1/s1
InChIKeyNUJNDJJJBUQMEZ-ABAIWWIYSA-N
MW404.93 g/mol
LogP2.22
Rot. Bonds6

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

(3R,4S)-1-[2-(7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl)ethyl]-4-[(3-chlorophenyl)sulfanylmethyl]pyrrolidin-3-ol (PubChem CID 11990590) has the molecular formula C18H21ClN6OS and a molecular weight of 404.93 g/mol. Its IUPAC name is (3R,4S)-1-[2-(7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl)ethyl]-4-[(3-chlorophenyl)sulfanylmethyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,4S)-1-[2-(7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl)ethyl]-4-[(3-chlorophenyl)sulfanylmethyl]pyrrolidin-3-ol
PubChem CID11990590
Molecular FormulaC18H21ClN6OS
Molecular Weight404.93 g/mol
Exact Mass404.12
IUPAC Name(3R,4S)-1-[2-(7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl)ethyl]-4-[(3-chlorophenyl)sulfanylmethyl]pyrrolidin-3-ol
SMILESNc1ncnc2c(CCN3C[C@H](CSc4cccc(Cl)c4)[C@@H](O)C3)[nH]nc12
InChIInChI=1S/C18H21ClN6OS/c19-12-2-1-3-13(6-12)27-9-11-7-25(8-15(11)26)5-4-14-16-17(24-23-14)18(20)22-10-21-16/h1-3,6,10-11,15,26H,4-5,7-9H2,(H,23,24)(H2,20,21,22)/t11-,15+/m1/s1
InChIKeyNUJNDJJJBUQMEZ-ABAIWWIYSA-N
XLogP2.22
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.93
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[2-(7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl)ethyl]-4-[(3-chlorophenyl)sulfanylmethyl]pyrrolidin-3-ol?
The IUPAC name of (3R,4S)-1-[2-(7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl)ethyl]-4-[(3-chlorophenyl)sulfanylmethyl]pyrrolidin-3-ol (CID 11990590) is (3R,4S)-1-[2-(7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl)ethyl]-4-[(3-chlorophenyl)sulfanylmethyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R,4S)-1-[2-(7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl)ethyl]-4-[(3-chlorophenyl)sulfanylmethyl]pyrrolidin-3-ol?
The canonical SMILES for (3R,4S)-1-[2-(7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl)ethyl]-4-[(3-chlorophenyl)sulfanylmethyl]pyrrolidin-3-ol is Nc1ncnc2c(CCN3C[C@H](CSc4cccc(Cl)c4)[C@@H](O)C3)[nH]nc12.
What is the InChIKey of (3R,4S)-1-[2-(7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl)ethyl]-4-[(3-chlorophenyl)sulfanylmethyl]pyrrolidin-3-ol?
The InChIKey is NUJNDJJJBUQMEZ-ABAIWWIYSA-N. The full InChI is InChI=1S/C18H21ClN6OS/c19-12-2-1-3-13(6-12)27-9-11-7-25(8-15(11)26)5-4-14-16-17(24-23-14)18(20)22-10-21-16/h1-3,6,10-11,15,26H,4-5,7-9H2,(H,23,24)(H2,20,21,22)/t11-,15+/m1/s1.
What are the key properties of (3R,4S)-1-[2-(7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl)ethyl]-4-[(3-chlorophenyl)sulfanylmethyl]pyrrolidin-3-ol?
(3R,4S)-1-[2-(7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl)ethyl]-4-[(3-chlorophenyl)sulfanylmethyl]pyrrolidin-3-ol has a molecular weight of 404.93 g/mol, XLogP of 2.22, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[2-(7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl)ethyl]-4-[(3-chlorophenyl)sulfanylmethyl]pyrrolidin-3-ol is sourced from PubChem (CID 11990590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).