4-[4-[2-(methylsulfonylmethyl)phenyl]-1H-benzimidazol-2-yl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine

C26H27N7O2S — CID 59279171

IUPAC4-[4-[2-(methylsulfonylmethyl)phenyl]-1H-benzimidazol-2-yl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine
SMILESCS(=O)(=O)Cc1ccccc1-c1cccc2[nH]c(C3(N)CCN(c4ncnc5[nH]ccc45)CC3)nc12
InChIInChI=1S/C26H27N7O2S/c1-36(34,35)15-17-5-2-3-6-18(17)19-7-4-8-21-22(19)32-25(31-21)26(27)10-13-33(14-11-26)24-20-9-12-28-23(20)29-16-30-24/h2-9,12,16H,10-11,13-15,27H2,1H3,(H,31,32)(H,28,29,30)
InChIKeyHNNVOQDXBJVLRQ-UHFFFAOYSA-N
MW501.62 g/mol
LogP3.50
Rot. Bonds5

About 4-[4-[2-(methylsulfonylmethyl)phenyl]-1H-benzimidazol-2-yl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine

4-[4-[2-(methylsulfonylmethyl)phenyl]-1H-benzimidazol-2-yl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine (PubChem CID 59279171) has the molecular formula C26H27N7O2S and a molecular weight of 501.62 g/mol. Its IUPAC name is 4-[4-[2-(methylsulfonylmethyl)phenyl]-1H-benzimidazol-2-yl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine.

Molecular Properties

Compound Name4-[4-[2-(methylsulfonylmethyl)phenyl]-1H-benzimidazol-2-yl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine
PubChem CID59279171
Molecular FormulaC26H27N7O2S
Molecular Weight501.62 g/mol
Exact Mass501.19
IUPAC Name4-[4-[2-(methylsulfonylmethyl)phenyl]-1H-benzimidazol-2-yl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine
SMILESCS(=O)(=O)Cc1ccccc1-c1cccc2[nH]c(C3(N)CCN(c4ncnc5[nH]ccc45)CC3)nc12
InChIInChI=1S/C26H27N7O2S/c1-36(34,35)15-17-5-2-3-6-18(17)19-7-4-8-21-22(19)32-25(31-21)26(27)10-13-33(14-11-26)24-20-9-12-28-23(20)29-16-30-24/h2-9,12,16H,10-11,13-15,27H2,1H3,(H,31,32)(H,28,29,30)
InChIKeyHNNVOQDXBJVLRQ-UHFFFAOYSA-N
XLogP3.50
TPSA133.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.62
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(methylsulfonylmethyl)phenyl]-1H-benzimidazol-2-yl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine?
The IUPAC name of 4-[4-[2-(methylsulfonylmethyl)phenyl]-1H-benzimidazol-2-yl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine (CID 59279171) is 4-[4-[2-(methylsulfonylmethyl)phenyl]-1H-benzimidazol-2-yl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine.
What is the SMILES notation for 4-[4-[2-(methylsulfonylmethyl)phenyl]-1H-benzimidazol-2-yl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine?
The canonical SMILES for 4-[4-[2-(methylsulfonylmethyl)phenyl]-1H-benzimidazol-2-yl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine is CS(=O)(=O)Cc1ccccc1-c1cccc2[nH]c(C3(N)CCN(c4ncnc5[nH]ccc45)CC3)nc12.
What is the InChIKey of 4-[4-[2-(methylsulfonylmethyl)phenyl]-1H-benzimidazol-2-yl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine?
The InChIKey is HNNVOQDXBJVLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O2S/c1-36(34,35)15-17-5-2-3-6-18(17)19-7-4-8-21-22(19)32-25(31-21)26(27)10-13-33(14-11-26)24-20-9-12-28-23(20)29-16-30-24/h2-9,12,16H,10-11,13-15,27H2,1H3,(H,31,32)(H,28,29,30).
What are the key properties of 4-[4-[2-(methylsulfonylmethyl)phenyl]-1H-benzimidazol-2-yl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine?
4-[4-[2-(methylsulfonylmethyl)phenyl]-1H-benzimidazol-2-yl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine has a molecular weight of 501.62 g/mol, XLogP of 3.50, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(methylsulfonylmethyl)phenyl]-1H-benzimidazol-2-yl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine is sourced from PubChem (CID 59279171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).