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

C27H26ClFN8O2S — CID 67287763

IUPAC2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-[(3S)-1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]pyrimidin-4-amine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H]4CCCN(Cc5ncc[nH]5)C4)n3)c3cc(Cl)cnc32)cc1
InChIInChI=1S/C27H26ClFN8O2S/c1-17-4-6-20(7-5-17)40(38,39)37-15-22(21-11-18(28)12-33-27(21)37)25-32-13-23(29)26(35-25)34-19-3-2-10-36(14-19)16-24-30-8-9-31-24/h4-9,11-13,15,19H,2-3,10,14,16H2,1H3,(H,30,31)(H,32,34,35)/t19-/m0/s1
InChIKeyXIPWQHPGYYEQNC-IBGZPJMESA-N
MW581.08 g/mol
LogP4.63
Rot. Bonds7

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

2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-[(3S)-1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]pyrimidin-4-amine (PubChem CID 67287763) has the molecular formula C27H26ClFN8O2S and a molecular weight of 581.08 g/mol. Its IUPAC name is 2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-[(3S)-1-(1H-imidazol-2-ylmethyl)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)-1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]pyrimidin-4-amine
PubChem CID67287763
Molecular FormulaC27H26ClFN8O2S
Molecular Weight581.08 g/mol
Exact Mass580.16
IUPAC Name2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-[(3S)-1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]pyrimidin-4-amine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H]4CCCN(Cc5ncc[nH]5)C4)n3)c3cc(Cl)cnc32)cc1
InChIInChI=1S/C27H26ClFN8O2S/c1-17-4-6-20(7-5-17)40(38,39)37-15-22(21-11-18(28)12-33-27(21)37)25-32-13-23(29)26(35-25)34-19-3-2-10-36(14-19)16-24-30-8-9-31-24/h4-9,11-13,15,19H,2-3,10,14,16H2,1H3,(H,30,31)(H,32,34,35)/t19-/m0/s1
InChIKeyXIPWQHPGYYEQNC-IBGZPJMESA-N
XLogP4.63
TPSA121.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.08
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-[(3S)-1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]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-[(3S)-1-(1H-imidazol-2-ylmethyl)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)-1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]pyrimidin-4-amine (CID 67287763) is 2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-[(3S)-1-(1H-imidazol-2-ylmethyl)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)-1-(1H-imidazol-2-ylmethyl)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)-1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]pyrimidin-4-amine is Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H]4CCCN(Cc5ncc[nH]5)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-[(3S)-1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]pyrimidin-4-amine?
The InChIKey is XIPWQHPGYYEQNC-IBGZPJMESA-N. The full InChI is InChI=1S/C27H26ClFN8O2S/c1-17-4-6-20(7-5-17)40(38,39)37-15-22(21-11-18(28)12-33-27(21)37)25-32-13-23(29)26(35-25)34-19-3-2-10-36(14-19)16-24-30-8-9-31-24/h4-9,11-13,15,19H,2-3,10,14,16H2,1H3,(H,30,31)(H,32,34,35)/t19-/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)-1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]pyrimidin-4-amine?
2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-[(3S)-1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]pyrimidin-4-amine has a molecular weight of 581.08 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 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-[(3S)-1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]pyrimidin-4-amine is sourced from PubChem (CID 67287763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).