2-[5-chloro-1-(2-methylphenyl)pyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-piperidin-3-ylpyrimidin-4-amine

C23H22ClFN6 — CID 174655784

IUPAC2-[5-chloro-1-(2-methylphenyl)pyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-piperidin-3-ylpyrimidin-4-amine
SMILESCc1ccccc1-n1cc(-c2ncc(F)c(NC3CCCNC3)n2)c2cc(Cl)cnc21
InChIInChI=1S/C23H22ClFN6/c1-14-5-2-3-7-20(14)31-13-18(17-9-15(24)10-28-23(17)31)21-27-12-19(25)22(30-21)29-16-6-4-8-26-11-16/h2-3,5,7,9-10,12-13,16,26H,4,6,8,11H2,1H3,(H,27,29,30)
InChIKeyFJLXWHWGIKVRHN-UHFFFAOYSA-N
MW436.92 g/mol
LogP4.75
Rot. Bonds4

About 2-[5-chloro-1-(2-methylphenyl)pyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-piperidin-3-ylpyrimidin-4-amine

2-[5-chloro-1-(2-methylphenyl)pyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-piperidin-3-ylpyrimidin-4-amine (PubChem CID 174655784) has the molecular formula C23H22ClFN6 and a molecular weight of 436.92 g/mol. Its IUPAC name is 2-[5-chloro-1-(2-methylphenyl)pyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-piperidin-3-ylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[5-chloro-1-(2-methylphenyl)pyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-piperidin-3-ylpyrimidin-4-amine
PubChem CID174655784
Molecular FormulaC23H22ClFN6
Molecular Weight436.92 g/mol
Exact Mass436.16
IUPAC Name2-[5-chloro-1-(2-methylphenyl)pyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-piperidin-3-ylpyrimidin-4-amine
SMILESCc1ccccc1-n1cc(-c2ncc(F)c(NC3CCCNC3)n2)c2cc(Cl)cnc21
InChIInChI=1S/C23H22ClFN6/c1-14-5-2-3-7-20(14)31-13-18(17-9-15(24)10-28-23(17)31)21-27-12-19(25)22(30-21)29-16-6-4-8-26-11-16/h2-3,5,7,9-10,12-13,16,26H,4,6,8,11H2,1H3,(H,27,29,30)
InChIKeyFJLXWHWGIKVRHN-UHFFFAOYSA-N
XLogP4.75
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.92
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-1-(2-methylphenyl)pyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-piperidin-3-ylpyrimidin-4-amine?
The IUPAC name of 2-[5-chloro-1-(2-methylphenyl)pyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-piperidin-3-ylpyrimidin-4-amine (CID 174655784) is 2-[5-chloro-1-(2-methylphenyl)pyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-piperidin-3-ylpyrimidin-4-amine.
What is the SMILES notation for 2-[5-chloro-1-(2-methylphenyl)pyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-piperidin-3-ylpyrimidin-4-amine?
The canonical SMILES for 2-[5-chloro-1-(2-methylphenyl)pyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-piperidin-3-ylpyrimidin-4-amine is Cc1ccccc1-n1cc(-c2ncc(F)c(NC3CCCNC3)n2)c2cc(Cl)cnc21.
What is the InChIKey of 2-[5-chloro-1-(2-methylphenyl)pyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-piperidin-3-ylpyrimidin-4-amine?
The InChIKey is FJLXWHWGIKVRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN6/c1-14-5-2-3-7-20(14)31-13-18(17-9-15(24)10-28-23(17)31)21-27-12-19(25)22(30-21)29-16-6-4-8-26-11-16/h2-3,5,7,9-10,12-13,16,26H,4,6,8,11H2,1H3,(H,27,29,30).
What are the key properties of 2-[5-chloro-1-(2-methylphenyl)pyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-piperidin-3-ylpyrimidin-4-amine?
2-[5-chloro-1-(2-methylphenyl)pyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-piperidin-3-ylpyrimidin-4-amine has a molecular weight of 436.92 g/mol, XLogP of 4.75, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-1-(2-methylphenyl)pyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-piperidin-3-ylpyrimidin-4-amine is sourced from PubChem (CID 174655784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).