N-(4-chlorophenyl)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)naphthalene-1-carboxamide

C23H15ClN4O2 — CID 24824183

IUPACN-(4-chlorophenyl)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)naphthalene-1-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1cccc2cc(Oc3ncnc4[nH]ccc34)ccc12
InChIInChI=1S/C23H15ClN4O2/c24-15-4-6-16(7-5-15)28-22(29)19-3-1-2-14-12-17(8-9-18(14)19)30-23-20-10-11-25-21(20)26-13-27-23/h1-13H,(H,28,29)(H,25,26,27)
InChIKeyDKFRNJGEESDBNS-UHFFFAOYSA-N
MW414.85 g/mol
LogP5.81
Rot. Bonds4

About N-(4-chlorophenyl)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)naphthalene-1-carboxamide

N-(4-chlorophenyl)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)naphthalene-1-carboxamide (PubChem CID 24824183) has the molecular formula C23H15ClN4O2 and a molecular weight of 414.85 g/mol. Its IUPAC name is N-(4-chlorophenyl)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)naphthalene-1-carboxamide
PubChem CID24824183
Molecular FormulaC23H15ClN4O2
Molecular Weight414.85 g/mol
Exact Mass414.09
IUPAC NameN-(4-chlorophenyl)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)naphthalene-1-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1cccc2cc(Oc3ncnc4[nH]ccc34)ccc12
InChIInChI=1S/C23H15ClN4O2/c24-15-4-6-16(7-5-15)28-22(29)19-3-1-2-14-12-17(8-9-18(14)19)30-23-20-10-11-25-21(20)26-13-27-23/h1-13H,(H,28,29)(H,25,26,27)
InChIKeyDKFRNJGEESDBNS-UHFFFAOYSA-N
XLogP5.81
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.85
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)naphthalene-1-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)naphthalene-1-carboxamide (CID 24824183) is N-(4-chlorophenyl)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)naphthalene-1-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)naphthalene-1-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)naphthalene-1-carboxamide is O=C(Nc1ccc(Cl)cc1)c1cccc2cc(Oc3ncnc4[nH]ccc34)ccc12.
What is the InChIKey of N-(4-chlorophenyl)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)naphthalene-1-carboxamide?
The InChIKey is DKFRNJGEESDBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClN4O2/c24-15-4-6-16(7-5-15)28-22(29)19-3-1-2-14-12-17(8-9-18(14)19)30-23-20-10-11-25-21(20)26-13-27-23/h1-13H,(H,28,29)(H,25,26,27).
What are the key properties of N-(4-chlorophenyl)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)naphthalene-1-carboxamide?
N-(4-chlorophenyl)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)naphthalene-1-carboxamide has a molecular weight of 414.85 g/mol, XLogP of 5.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)naphthalene-1-carboxamide is sourced from PubChem (CID 24824183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).