2,6-dichloro-N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzamide

C24H21Cl2N5O — CID 51000696

IUPAC2,6-dichloro-N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzamide
SMILESO=C(Nc1cccc(C2CCCN(c3ncnc4[nH]ccc34)C2)c1)c1c(Cl)cccc1Cl
InChIInChI=1S/C24H21Cl2N5O/c25-19-7-2-8-20(26)21(19)24(32)30-17-6-1-4-15(12-17)16-5-3-11-31(13-16)23-18-9-10-27-22(18)28-14-29-23/h1-2,4,6-10,12,14,16H,3,5,11,13H2,(H,30,32)(H,27,28,29)
InChIKeyOERRNYHRTCHDHN-UHFFFAOYSA-N
MW466.37 g/mol
LogP5.90
Rot. Bonds4

About 2,6-dichloro-N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzamide

2,6-dichloro-N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzamide (PubChem CID 51000696) has the molecular formula C24H21Cl2N5O and a molecular weight of 466.37 g/mol. Its IUPAC name is 2,6-dichloro-N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzamide.

Molecular Properties

Compound Name2,6-dichloro-N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzamide
PubChem CID51000696
Molecular FormulaC24H21Cl2N5O
Molecular Weight466.37 g/mol
Exact Mass465.11
IUPAC Name2,6-dichloro-N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzamide
SMILESO=C(Nc1cccc(C2CCCN(c3ncnc4[nH]ccc34)C2)c1)c1c(Cl)cccc1Cl
InChIInChI=1S/C24H21Cl2N5O/c25-19-7-2-8-20(26)21(19)24(32)30-17-6-1-4-15(12-17)16-5-3-11-31(13-16)23-18-9-10-27-22(18)28-14-29-23/h1-2,4,6-10,12,14,16H,3,5,11,13H2,(H,30,32)(H,27,28,29)
InChIKeyOERRNYHRTCHDHN-UHFFFAOYSA-N
XLogP5.90
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.37
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzamide?
The IUPAC name of 2,6-dichloro-N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzamide (CID 51000696) is 2,6-dichloro-N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzamide.
What is the SMILES notation for 2,6-dichloro-N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzamide?
The canonical SMILES for 2,6-dichloro-N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzamide is O=C(Nc1cccc(C2CCCN(c3ncnc4[nH]ccc34)C2)c1)c1c(Cl)cccc1Cl.
What is the InChIKey of 2,6-dichloro-N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzamide?
The InChIKey is OERRNYHRTCHDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2N5O/c25-19-7-2-8-20(26)21(19)24(32)30-17-6-1-4-15(12-17)16-5-3-11-31(13-16)23-18-9-10-27-22(18)28-14-29-23/h1-2,4,6-10,12,14,16H,3,5,11,13H2,(H,30,32)(H,27,28,29).
What are the key properties of 2,6-dichloro-N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzamide?
2,6-dichloro-N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzamide has a molecular weight of 466.37 g/mol, XLogP of 5.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzamide is sourced from PubChem (CID 51000696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).