2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3R)-1-ethylsulfanylpiperidin-3-yl]-5-fluoropyrimidin-4-amine

C18H20ClFN6S — CID 122518644

IUPAC2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3R)-1-ethylsulfanylpiperidin-3-yl]-5-fluoropyrimidin-4-amine
SMILESCCSN1CCC[C@@H](Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1
InChIInChI=1S/C18H20ClFN6S/c1-2-27-26-5-3-4-12(10-26)24-18-15(20)9-23-17(25-18)14-8-22-16-13(14)6-11(19)7-21-16/h6-9,12H,2-5,10H2,1H3,(H,21,22)(H,23,24,25)/t12-/m1/s1
InChIKeyPJHFOMORCLITGO-GFCCVEGCSA-N
MW406.92 g/mol
LogP4.36
Rot. Bonds5

About 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3R)-1-ethylsulfanylpiperidin-3-yl]-5-fluoropyrimidin-4-amine

2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3R)-1-ethylsulfanylpiperidin-3-yl]-5-fluoropyrimidin-4-amine (PubChem CID 122518644) has the molecular formula C18H20ClFN6S and a molecular weight of 406.92 g/mol. Its IUPAC name is 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3R)-1-ethylsulfanylpiperidin-3-yl]-5-fluoropyrimidin-4-amine.

Molecular Properties

Compound Name2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3R)-1-ethylsulfanylpiperidin-3-yl]-5-fluoropyrimidin-4-amine
PubChem CID122518644
Molecular FormulaC18H20ClFN6S
Molecular Weight406.92 g/mol
Exact Mass406.11
IUPAC Name2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3R)-1-ethylsulfanylpiperidin-3-yl]-5-fluoropyrimidin-4-amine
SMILESCCSN1CCC[C@@H](Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1
InChIInChI=1S/C18H20ClFN6S/c1-2-27-26-5-3-4-12(10-26)24-18-15(20)9-23-17(25-18)14-8-22-16-13(14)6-11(19)7-21-16/h6-9,12H,2-5,10H2,1H3,(H,21,22)(H,23,24,25)/t12-/m1/s1
InChIKeyPJHFOMORCLITGO-GFCCVEGCSA-N
XLogP4.36
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.92
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3R)-1-ethylsulfanylpiperidin-3-yl]-5-fluoropyrimidin-4-amine?
The IUPAC name of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3R)-1-ethylsulfanylpiperidin-3-yl]-5-fluoropyrimidin-4-amine (CID 122518644) is 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3R)-1-ethylsulfanylpiperidin-3-yl]-5-fluoropyrimidin-4-amine.
What is the SMILES notation for 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3R)-1-ethylsulfanylpiperidin-3-yl]-5-fluoropyrimidin-4-amine?
The canonical SMILES for 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3R)-1-ethylsulfanylpiperidin-3-yl]-5-fluoropyrimidin-4-amine is CCSN1CCC[C@@H](Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1.
What is the InChIKey of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3R)-1-ethylsulfanylpiperidin-3-yl]-5-fluoropyrimidin-4-amine?
The InChIKey is PJHFOMORCLITGO-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H20ClFN6S/c1-2-27-26-5-3-4-12(10-26)24-18-15(20)9-23-17(25-18)14-8-22-16-13(14)6-11(19)7-21-16/h6-9,12H,2-5,10H2,1H3,(H,21,22)(H,23,24,25)/t12-/m1/s1.
What are the key properties of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3R)-1-ethylsulfanylpiperidin-3-yl]-5-fluoropyrimidin-4-amine?
2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3R)-1-ethylsulfanylpiperidin-3-yl]-5-fluoropyrimidin-4-amine has a molecular weight of 406.92 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3R)-1-ethylsulfanylpiperidin-3-yl]-5-fluoropyrimidin-4-amine is sourced from PubChem (CID 122518644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).