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

C24H22ClN5O — CID 51000609

IUPAC4-chloro-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)c1ccc(Cl)cc1
InChIInChI=1S/C24H22ClN5O/c25-19-8-6-16(7-9-19)24(31)29-20-5-1-3-17(13-20)18-4-2-12-30(14-18)23-21-10-11-26-22(21)27-15-28-23/h1,3,5-11,13,15,18H,2,4,12,14H2,(H,29,31)(H,26,27,28)
InChIKeyYWSZHMFPAQXOLR-UHFFFAOYSA-N
MW431.93 g/mol
LogP5.25
Rot. Bonds4

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

4-chloro-N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzamide (PubChem CID 51000609) has the molecular formula C24H22ClN5O and a molecular weight of 431.93 g/mol. Its IUPAC name is 4-chloro-N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzamide
PubChem CID51000609
Molecular FormulaC24H22ClN5O
Molecular Weight431.93 g/mol
Exact Mass431.15
IUPAC Name4-chloro-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)c1ccc(Cl)cc1
InChIInChI=1S/C24H22ClN5O/c25-19-8-6-16(7-9-19)24(31)29-20-5-1-3-17(13-20)18-4-2-12-30(14-18)23-21-10-11-26-22(21)27-15-28-23/h1,3,5-11,13,15,18H,2,4,12,14H2,(H,29,31)(H,26,27,28)
InChIKeyYWSZHMFPAQXOLR-UHFFFAOYSA-N
XLogP5.25
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.93
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzamide?
The IUPAC name of 4-chloro-N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzamide (CID 51000609) is 4-chloro-N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzamide.
What is the SMILES notation for 4-chloro-N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzamide?
The canonical SMILES for 4-chloro-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)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzamide?
The InChIKey is YWSZHMFPAQXOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O/c25-19-8-6-16(7-9-19)24(31)29-20-5-1-3-17(13-20)18-4-2-12-30(14-18)23-21-10-11-26-22(21)27-15-28-23/h1,3,5-11,13,15,18H,2,4,12,14H2,(H,29,31)(H,26,27,28).
What are the key properties of 4-chloro-N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzamide?
4-chloro-N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzamide has a molecular weight of 431.93 g/mol, XLogP of 5.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzamide is sourced from PubChem (CID 51000609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).