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

C22H20ClFN6O2S — CID 67285393

IUPAC2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-[(3S)-pyrrolidin-3-yl]pyrimidin-4-amine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H]4CCNC4)n3)c3cc(Cl)cnc32)cc1
InChIInChI=1S/C22H20ClFN6O2S/c1-13-2-4-16(5-3-13)33(31,32)30-12-18(17-8-14(23)9-27-22(17)30)20-26-11-19(24)21(29-20)28-15-6-7-25-10-15/h2-5,8-9,11-12,15,25H,6-7,10H2,1H3,(H,26,28,29)/t15-/m0/s1
InChIKeyAQYPTCVHPZGONU-HNNXBMFYSA-N
MW486.96 g/mol
LogP3.61
Rot. Bonds5

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

2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-[(3S)-pyrrolidin-3-yl]pyrimidin-4-amine (PubChem CID 67285393) has the molecular formula C22H20ClFN6O2S and a molecular weight of 486.96 g/mol. Its IUPAC name is 2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-[(3S)-pyrrolidin-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)-pyrrolidin-3-yl]pyrimidin-4-amine
PubChem CID67285393
Molecular FormulaC22H20ClFN6O2S
Molecular Weight486.96 g/mol
Exact Mass486.10
IUPAC Name2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-[(3S)-pyrrolidin-3-yl]pyrimidin-4-amine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H]4CCNC4)n3)c3cc(Cl)cnc32)cc1
InChIInChI=1S/C22H20ClFN6O2S/c1-13-2-4-16(5-3-13)33(31,32)30-12-18(17-8-14(23)9-27-22(17)30)20-26-11-19(24)21(29-20)28-15-6-7-25-10-15/h2-5,8-9,11-12,15,25H,6-7,10H2,1H3,(H,26,28,29)/t15-/m0/s1
InChIKeyAQYPTCVHPZGONU-HNNXBMFYSA-N
XLogP3.61
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.96
LogP ≤ 53.61
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)-pyrrolidin-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)-pyrrolidin-3-yl]pyrimidin-4-amine (CID 67285393) is 2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-[(3S)-pyrrolidin-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)-pyrrolidin-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)-pyrrolidin-3-yl]pyrimidin-4-amine is Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H]4CCNC4)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)-pyrrolidin-3-yl]pyrimidin-4-amine?
The InChIKey is AQYPTCVHPZGONU-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H20ClFN6O2S/c1-13-2-4-16(5-3-13)33(31,32)30-12-18(17-8-14(23)9-27-22(17)30)20-26-11-19(24)21(29-20)28-15-6-7-25-10-15/h2-5,8-9,11-12,15,25H,6-7,10H2,1H3,(H,26,28,29)/t15-/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)-pyrrolidin-3-yl]pyrimidin-4-amine?
2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-[(3S)-pyrrolidin-3-yl]pyrimidin-4-amine has a molecular weight of 486.96 g/mol, XLogP of 3.61, 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)-pyrrolidin-3-yl]pyrimidin-4-amine is sourced from PubChem (CID 67285393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).