(3R,4S)-1-[(7-amino-1H-pyrrolo[2,3-c]pyridin-3-yl)methyl]-4-(methylsulfanylmethyl)pyrrolidin-3-ol

C14H20N4OS — CID 155567171

IUPAC(3R,4S)-1-[(7-amino-1H-pyrrolo[2,3-c]pyridin-3-yl)methyl]-4-(methylsulfanylmethyl)pyrrolidin-3-ol
SMILESCSC[C@H]1CN(Cc2c[nH]c3c(N)nccc23)C[C@@H]1O
InChIInChI=1S/C14H20N4OS/c1-20-8-10-6-18(7-12(10)19)5-9-4-17-13-11(9)2-3-16-14(13)15/h2-4,10,12,17,19H,5-8H2,1H3,(H2,15,16)/t10-,12+/m1/s1
InChIKeyZTCDKEVIMFWLFC-PWSUYJOCSA-N
MW292.41 g/mol
LogP1.30
Rot. Bonds4

About (3R,4S)-1-[(7-amino-1H-pyrrolo[2,3-c]pyridin-3-yl)methyl]-4-(methylsulfanylmethyl)pyrrolidin-3-ol

(3R,4S)-1-[(7-amino-1H-pyrrolo[2,3-c]pyridin-3-yl)methyl]-4-(methylsulfanylmethyl)pyrrolidin-3-ol (PubChem CID 155567171) has the molecular formula C14H20N4OS and a molecular weight of 292.41 g/mol. Its IUPAC name is (3R,4S)-1-[(7-amino-1H-pyrrolo[2,3-c]pyridin-3-yl)methyl]-4-(methylsulfanylmethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,4S)-1-[(7-amino-1H-pyrrolo[2,3-c]pyridin-3-yl)methyl]-4-(methylsulfanylmethyl)pyrrolidin-3-ol
PubChem CID155567171
Molecular FormulaC14H20N4OS
Molecular Weight292.41 g/mol
Exact Mass292.14
IUPAC Name(3R,4S)-1-[(7-amino-1H-pyrrolo[2,3-c]pyridin-3-yl)methyl]-4-(methylsulfanylmethyl)pyrrolidin-3-ol
SMILESCSC[C@H]1CN(Cc2c[nH]c3c(N)nccc23)C[C@@H]1O
InChIInChI=1S/C14H20N4OS/c1-20-8-10-6-18(7-12(10)19)5-9-4-17-13-11(9)2-3-16-14(13)15/h2-4,10,12,17,19H,5-8H2,1H3,(H2,15,16)/t10-,12+/m1/s1
InChIKeyZTCDKEVIMFWLFC-PWSUYJOCSA-N
XLogP1.30
TPSA78.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.41
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[(7-amino-1H-pyrrolo[2,3-c]pyridin-3-yl)methyl]-4-(methylsulfanylmethyl)pyrrolidin-3-ol?
The IUPAC name of (3R,4S)-1-[(7-amino-1H-pyrrolo[2,3-c]pyridin-3-yl)methyl]-4-(methylsulfanylmethyl)pyrrolidin-3-ol (CID 155567171) is (3R,4S)-1-[(7-amino-1H-pyrrolo[2,3-c]pyridin-3-yl)methyl]-4-(methylsulfanylmethyl)pyrrolidin-3-ol.
What is the SMILES notation for (3R,4S)-1-[(7-amino-1H-pyrrolo[2,3-c]pyridin-3-yl)methyl]-4-(methylsulfanylmethyl)pyrrolidin-3-ol?
The canonical SMILES for (3R,4S)-1-[(7-amino-1H-pyrrolo[2,3-c]pyridin-3-yl)methyl]-4-(methylsulfanylmethyl)pyrrolidin-3-ol is CSC[C@H]1CN(Cc2c[nH]c3c(N)nccc23)C[C@@H]1O.
What is the InChIKey of (3R,4S)-1-[(7-amino-1H-pyrrolo[2,3-c]pyridin-3-yl)methyl]-4-(methylsulfanylmethyl)pyrrolidin-3-ol?
The InChIKey is ZTCDKEVIMFWLFC-PWSUYJOCSA-N. The full InChI is InChI=1S/C14H20N4OS/c1-20-8-10-6-18(7-12(10)19)5-9-4-17-13-11(9)2-3-16-14(13)15/h2-4,10,12,17,19H,5-8H2,1H3,(H2,15,16)/t10-,12+/m1/s1.
What are the key properties of (3R,4S)-1-[(7-amino-1H-pyrrolo[2,3-c]pyridin-3-yl)methyl]-4-(methylsulfanylmethyl)pyrrolidin-3-ol?
(3R,4S)-1-[(7-amino-1H-pyrrolo[2,3-c]pyridin-3-yl)methyl]-4-(methylsulfanylmethyl)pyrrolidin-3-ol has a molecular weight of 292.41 g/mol, XLogP of 1.30, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[(7-amino-1H-pyrrolo[2,3-c]pyridin-3-yl)methyl]-4-(methylsulfanylmethyl)pyrrolidin-3-ol is sourced from PubChem (CID 155567171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).