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

C27H29ClFN5O4S2 — CID 122518780

IUPAC2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-[(1S,3S)-3-methyl-3-(methylsulfonylmethyl)cyclohexyl]pyrimidin-4-amine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H]4CCC[C@](C)(CS(C)(=O)=O)C4)n3)c3cc(Cl)cnc32)cc1
InChIInChI=1S/C27H29ClFN5O4S2/c1-17-6-8-20(9-7-17)40(37,38)34-15-22(21-11-18(28)13-31-26(21)34)24-30-14-23(29)25(33-24)32-19-5-4-10-27(2,12-19)16-39(3,35)36/h6-9,11,13-15,19H,4-5,10,12,16H2,1-3H3,(H,30,32,33)/t19-,27-/m0/s1
InChIKeyIJKGGCZZDQWZKY-PPHZAIPVSA-N
MW606.15 g/mol
LogP5.24
Rot. Bonds7

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

2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-[(1S,3S)-3-methyl-3-(methylsulfonylmethyl)cyclohexyl]pyrimidin-4-amine (PubChem CID 122518780) has the molecular formula C27H29ClFN5O4S2 and a molecular weight of 606.15 g/mol. Its IUPAC name is 2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-[(1S,3S)-3-methyl-3-(methylsulfonylmethyl)cyclohexyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-[(1S,3S)-3-methyl-3-(methylsulfonylmethyl)cyclohexyl]pyrimidin-4-amine
PubChem CID122518780
Molecular FormulaC27H29ClFN5O4S2
Molecular Weight606.15 g/mol
Exact Mass605.13
IUPAC Name2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-[(1S,3S)-3-methyl-3-(methylsulfonylmethyl)cyclohexyl]pyrimidin-4-amine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H]4CCC[C@](C)(CS(C)(=O)=O)C4)n3)c3cc(Cl)cnc32)cc1
InChIInChI=1S/C27H29ClFN5O4S2/c1-17-6-8-20(9-7-17)40(37,38)34-15-22(21-11-18(28)13-31-26(21)34)24-30-14-23(29)25(33-24)32-19-5-4-10-27(2,12-19)16-39(3,35)36/h6-9,11,13-15,19H,4-5,10,12,16H2,1-3H3,(H,30,32,33)/t19-,27-/m0/s1
InChIKeyIJKGGCZZDQWZKY-PPHZAIPVSA-N
XLogP5.24
TPSA123.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.15
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-[(1S,3S)-3-methyl-3-(methylsulfonylmethyl)cyclohexyl]pyrimidin-4-amine with MolForge

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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-[(1S,3S)-3-methyl-3-(methylsulfonylmethyl)cyclohexyl]pyrimidin-4-amine?
The IUPAC name of 2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-[(1S,3S)-3-methyl-3-(methylsulfonylmethyl)cyclohexyl]pyrimidin-4-amine (CID 122518780) is 2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-[(1S,3S)-3-methyl-3-(methylsulfonylmethyl)cyclohexyl]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-[(1S,3S)-3-methyl-3-(methylsulfonylmethyl)cyclohexyl]pyrimidin-4-amine?
The canonical SMILES for 2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-[(1S,3S)-3-methyl-3-(methylsulfonylmethyl)cyclohexyl]pyrimidin-4-amine is Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H]4CCC[C@](C)(CS(C)(=O)=O)C4)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-[(1S,3S)-3-methyl-3-(methylsulfonylmethyl)cyclohexyl]pyrimidin-4-amine?
The InChIKey is IJKGGCZZDQWZKY-PPHZAIPVSA-N. The full InChI is InChI=1S/C27H29ClFN5O4S2/c1-17-6-8-20(9-7-17)40(37,38)34-15-22(21-11-18(28)13-31-26(21)34)24-30-14-23(29)25(33-24)32-19-5-4-10-27(2,12-19)16-39(3,35)36/h6-9,11,13-15,19H,4-5,10,12,16H2,1-3H3,(H,30,32,33)/t19-,27-/m0/s1.
What are the key properties of 2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-[(1S,3S)-3-methyl-3-(methylsulfonylmethyl)cyclohexyl]pyrimidin-4-amine?
2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-[(1S,3S)-3-methyl-3-(methylsulfonylmethyl)cyclohexyl]pyrimidin-4-amine has a molecular weight of 606.15 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 9 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-[(1S,3S)-3-methyl-3-(methylsulfonylmethyl)cyclohexyl]pyrimidin-4-amine is sourced from PubChem (CID 122518780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).