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

C23H22ClFN6O2S — CID 67285119

IUPAC2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-[(3S)-piperidin-3-yl]pyrimidin-4-amine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H]4CCCNC4)n3)c3cc(Cl)cnc32)cc1
InChIInChI=1S/C23H22ClFN6O2S/c1-14-4-6-17(7-5-14)34(32,33)31-13-19(18-9-15(24)10-28-23(18)31)21-27-12-20(25)22(30-21)29-16-3-2-8-26-11-16/h4-7,9-10,12-13,16,26H,2-3,8,11H2,1H3,(H,27,29,30)/t16-/m0/s1
InChIKeyLPVCBPZCYHLMGL-INIZCTEOSA-N
MW500.99 g/mol
LogP4.00
Rot. Bonds5

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

2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-[(3S)-piperidin-3-yl]pyrimidin-4-amine (PubChem CID 67285119) has the molecular formula C23H22ClFN6O2S and a molecular weight of 500.99 g/mol. Its IUPAC name is 2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-[(3S)-piperidin-3-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-[(3S)-piperidin-3-yl]pyrimidin-4-amine
PubChem CID67285119
Molecular FormulaC23H22ClFN6O2S
Molecular Weight500.99 g/mol
Exact Mass500.12
IUPAC Name2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-[(3S)-piperidin-3-yl]pyrimidin-4-amine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H]4CCCNC4)n3)c3cc(Cl)cnc32)cc1
InChIInChI=1S/C23H22ClFN6O2S/c1-14-4-6-17(7-5-14)34(32,33)31-13-19(18-9-15(24)10-28-23(18)31)21-27-12-20(25)22(30-21)29-16-3-2-8-26-11-16/h4-7,9-10,12-13,16,26H,2-3,8,11H2,1H3,(H,27,29,30)/t16-/m0/s1
InChIKeyLPVCBPZCYHLMGL-INIZCTEOSA-N
XLogP4.00
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.99
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-[(3S)-piperidin-3-yl]pyrimidin-4-amine?
The IUPAC name of 2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-[(3S)-piperidin-3-yl]pyrimidin-4-amine (CID 67285119) is 2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-[(3S)-piperidin-3-yl]pyrimidin-4-amine.
What is the SMILES notation for 2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-[(3S)-piperidin-3-yl]pyrimidin-4-amine?
The canonical SMILES for 2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-[(3S)-piperidin-3-yl]pyrimidin-4-amine is Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H]4CCCNC4)n3)c3cc(Cl)cnc32)cc1.
What is the InChIKey of 2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-[(3S)-piperidin-3-yl]pyrimidin-4-amine?
The InChIKey is LPVCBPZCYHLMGL-INIZCTEOSA-N. The full InChI is InChI=1S/C23H22ClFN6O2S/c1-14-4-6-17(7-5-14)34(32,33)31-13-19(18-9-15(24)10-28-23(18)31)21-27-12-20(25)22(30-21)29-16-3-2-8-26-11-16/h4-7,9-10,12-13,16,26H,2-3,8,11H2,1H3,(H,27,29,30)/t16-/m0/s1.
What are the key properties of 2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-[(3S)-piperidin-3-yl]pyrimidin-4-amine?
2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-[(3S)-piperidin-3-yl]pyrimidin-4-amine has a molecular weight of 500.99 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-[(3S)-piperidin-3-yl]pyrimidin-4-amine is sourced from PubChem (CID 67285119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).