6-(4-chlorophenyl)-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyrimidine-4-carboxamide

C24H16ClN5O2 — CID 127034160

IUPAC6-(4-chlorophenyl)-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyrimidine-4-carboxamide
SMILESO=C(Nc1ccc(Oc2ccnc3[nH]ccc23)cc1)c1cc(-c2ccc(Cl)cc2)ncn1
InChIInChI=1S/C24H16ClN5O2/c25-16-3-1-15(2-4-16)20-13-21(29-14-28-20)24(31)30-17-5-7-18(8-6-17)32-22-10-12-27-23-19(22)9-11-26-23/h1-14H,(H,26,27)(H,30,31)
InChIKeyLXXWIPODFFZDDB-UHFFFAOYSA-N
MW441.88 g/mol
LogP5.72
Rot. Bonds5

About 6-(4-chlorophenyl)-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyrimidine-4-carboxamide

6-(4-chlorophenyl)-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyrimidine-4-carboxamide (PubChem CID 127034160) has the molecular formula C24H16ClN5O2 and a molecular weight of 441.88 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(4-chlorophenyl)-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyrimidine-4-carboxamide
PubChem CID127034160
Molecular FormulaC24H16ClN5O2
Molecular Weight441.88 g/mol
Exact Mass441.10
IUPAC Name6-(4-chlorophenyl)-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyrimidine-4-carboxamide
SMILESO=C(Nc1ccc(Oc2ccnc3[nH]ccc23)cc1)c1cc(-c2ccc(Cl)cc2)ncn1
InChIInChI=1S/C24H16ClN5O2/c25-16-3-1-15(2-4-16)20-13-21(29-14-28-20)24(31)30-17-5-7-18(8-6-17)32-22-10-12-27-23-19(22)9-11-26-23/h1-14H,(H,26,27)(H,30,31)
InChIKeyLXXWIPODFFZDDB-UHFFFAOYSA-N
XLogP5.72
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.88
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-(4-chlorophenyl)-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyrimidine-4-carboxamide (CID 127034160) is 6-(4-chlorophenyl)-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-(4-chlorophenyl)-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-(4-chlorophenyl)-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyrimidine-4-carboxamide is O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)cc1)c1cc(-c2ccc(Cl)cc2)ncn1.
What is the InChIKey of 6-(4-chlorophenyl)-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyrimidine-4-carboxamide?
The InChIKey is LXXWIPODFFZDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClN5O2/c25-16-3-1-15(2-4-16)20-13-21(29-14-28-20)24(31)30-17-5-7-18(8-6-17)32-22-10-12-27-23-19(22)9-11-26-23/h1-14H,(H,26,27)(H,30,31).
What are the key properties of 6-(4-chlorophenyl)-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyrimidine-4-carboxamide?
6-(4-chlorophenyl)-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyrimidine-4-carboxamide has a molecular weight of 441.88 g/mol, XLogP of 5.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 127034160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).