3-(2-piperidin-1-ylsulfonylanilino)-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one

C27H35N7O3S — CID 67035128

IUPAC3-(2-piperidin-1-ylsulfonylanilino)-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one
SMILESO=C1C(Nc2ccccc2S(=O)(=O)N2CCCCC2)CCCN1[C@@H]1CCCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C27H35N7O3S/c35-27-23(31-22-9-2-3-11-24(22)38(36,37)33-15-4-1-5-16-33)10-7-17-34(27)20-8-6-14-32(18-20)26-21-12-13-28-25(21)29-19-30-26/h2-3,9,11-13,19-20,23,31H,1,4-8,10,14-18H2,(H,28,29,30)/t20-,23?/m1/s1
InChIKeyVDOXKXJCAWVODO-PPUHSXQSSA-N
MW537.69 g/mol
LogP3.20
Rot. Bonds6

About 3-(2-piperidin-1-ylsulfonylanilino)-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one

3-(2-piperidin-1-ylsulfonylanilino)-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one (PubChem CID 67035128) has the molecular formula C27H35N7O3S and a molecular weight of 537.69 g/mol. Its IUPAC name is 3-(2-piperidin-1-ylsulfonylanilino)-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one.

Molecular Properties

Compound Name3-(2-piperidin-1-ylsulfonylanilino)-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one
PubChem CID67035128
Molecular FormulaC27H35N7O3S
Molecular Weight537.69 g/mol
Exact Mass537.25
IUPAC Name3-(2-piperidin-1-ylsulfonylanilino)-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one
SMILESO=C1C(Nc2ccccc2S(=O)(=O)N2CCCCC2)CCCN1[C@@H]1CCCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C27H35N7O3S/c35-27-23(31-22-9-2-3-11-24(22)38(36,37)33-15-4-1-5-16-33)10-7-17-34(27)20-8-6-14-32(18-20)26-21-12-13-28-25(21)29-19-30-26/h2-3,9,11-13,19-20,23,31H,1,4-8,10,14-18H2,(H,28,29,30)/t20-,23?/m1/s1
InChIKeyVDOXKXJCAWVODO-PPUHSXQSSA-N
XLogP3.20
TPSA114.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.69
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2-piperidin-1-ylsulfonylanilino)-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one?
The IUPAC name of 3-(2-piperidin-1-ylsulfonylanilino)-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one (CID 67035128) is 3-(2-piperidin-1-ylsulfonylanilino)-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one.
What is the SMILES notation for 3-(2-piperidin-1-ylsulfonylanilino)-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one?
The canonical SMILES for 3-(2-piperidin-1-ylsulfonylanilino)-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one is O=C1C(Nc2ccccc2S(=O)(=O)N2CCCCC2)CCCN1[C@@H]1CCCN(c2ncnc3[nH]ccc23)C1.
What is the InChIKey of 3-(2-piperidin-1-ylsulfonylanilino)-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one?
The InChIKey is VDOXKXJCAWVODO-PPUHSXQSSA-N. The full InChI is InChI=1S/C27H35N7O3S/c35-27-23(31-22-9-2-3-11-24(22)38(36,37)33-15-4-1-5-16-33)10-7-17-34(27)20-8-6-14-32(18-20)26-21-12-13-28-25(21)29-19-30-26/h2-3,9,11-13,19-20,23,31H,1,4-8,10,14-18H2,(H,28,29,30)/t20-,23?/m1/s1.
What are the key properties of 3-(2-piperidin-1-ylsulfonylanilino)-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one?
3-(2-piperidin-1-ylsulfonylanilino)-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one has a molecular weight of 537.69 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-piperidin-1-ylsulfonylanilino)-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one is sourced from PubChem (CID 67035128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).