2-chloro-N-[2-oxo-2-[piperidin-3-yl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]benzamide

C20H21ClN6O2 — CID 67066755

IUPAC2-chloro-N-[2-oxo-2-[piperidin-3-yl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]benzamide
SMILESO=C(NCC(=O)N(c1ncnc2[nH]ccc12)C1CCCNC1)c1ccccc1Cl
InChIInChI=1S/C20H21ClN6O2/c21-16-6-2-1-5-14(16)20(29)24-11-17(28)27(13-4-3-8-22-10-13)19-15-7-9-23-18(15)25-12-26-19/h1-2,5-7,9,12-13,22H,3-4,8,10-11H2,(H,24,29)(H,23,25,26)
InChIKeyLFOOAHQQDNWISU-UHFFFAOYSA-N
MW412.88 g/mol
LogP2.13
Rot. Bonds5

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

2-chloro-N-[2-oxo-2-[piperidin-3-yl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]benzamide (PubChem CID 67066755) has the molecular formula C20H21ClN6O2 and a molecular weight of 412.88 g/mol. Its IUPAC name is 2-chloro-N-[2-oxo-2-[piperidin-3-yl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-oxo-2-[piperidin-3-yl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]benzamide
PubChem CID67066755
Molecular FormulaC20H21ClN6O2
Molecular Weight412.88 g/mol
Exact Mass412.14
IUPAC Name2-chloro-N-[2-oxo-2-[piperidin-3-yl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]benzamide
SMILESO=C(NCC(=O)N(c1ncnc2[nH]ccc12)C1CCCNC1)c1ccccc1Cl
InChIInChI=1S/C20H21ClN6O2/c21-16-6-2-1-5-14(16)20(29)24-11-17(28)27(13-4-3-8-22-10-13)19-15-7-9-23-18(15)25-12-26-19/h1-2,5-7,9,12-13,22H,3-4,8,10-11H2,(H,24,29)(H,23,25,26)
InChIKeyLFOOAHQQDNWISU-UHFFFAOYSA-N
XLogP2.13
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-oxo-2-[piperidin-3-yl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]benzamide?
The IUPAC name of 2-chloro-N-[2-oxo-2-[piperidin-3-yl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]benzamide (CID 67066755) is 2-chloro-N-[2-oxo-2-[piperidin-3-yl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]benzamide.
What is the SMILES notation for 2-chloro-N-[2-oxo-2-[piperidin-3-yl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]benzamide?
The canonical SMILES for 2-chloro-N-[2-oxo-2-[piperidin-3-yl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]benzamide is O=C(NCC(=O)N(c1ncnc2[nH]ccc12)C1CCCNC1)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[2-oxo-2-[piperidin-3-yl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]benzamide?
The InChIKey is LFOOAHQQDNWISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN6O2/c21-16-6-2-1-5-14(16)20(29)24-11-17(28)27(13-4-3-8-22-10-13)19-15-7-9-23-18(15)25-12-26-19/h1-2,5-7,9,12-13,22H,3-4,8,10-11H2,(H,24,29)(H,23,25,26).
What are the key properties of 2-chloro-N-[2-oxo-2-[piperidin-3-yl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]benzamide?
2-chloro-N-[2-oxo-2-[piperidin-3-yl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]benzamide has a molecular weight of 412.88 g/mol, XLogP of 2.13, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-oxo-2-[piperidin-3-yl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]benzamide is sourced from PubChem (CID 67066755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).