6-(6-chloro-3-pyridinyl)-4-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyrimidine-2,4-diamine

C22H15ClFN7O — CID 58733353

IUPAC6-(6-chloro-3-pyridinyl)-4-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyrimidine-2,4-diamine
SMILESNc1nc(Nc2ccc(Oc3ccnc4[nH]ccc34)c(F)c2)cc(-c2ccc(Cl)nc2)n1
InChIInChI=1S/C22H15ClFN7O/c23-19-4-1-12(11-28-19)16-10-20(31-22(25)30-16)29-13-2-3-18(15(24)9-13)32-17-6-8-27-21-14(17)5-7-26-21/h1-11H,(H,26,27)(H3,25,29,30,31)
InChIKeyRAGJMSSPJKIAGX-UHFFFAOYSA-N
MW447.86 g/mol
LogP5.33
Rot. Bonds5

About 6-(6-chloro-3-pyridinyl)-4-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyrimidine-2,4-diamine

6-(6-chloro-3-pyridinyl)-4-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyrimidine-2,4-diamine (PubChem CID 58733353) has the molecular formula C22H15ClFN7O and a molecular weight of 447.86 g/mol. Its IUPAC name is 6-(6-chloro-3-pyridinyl)-4-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(6-chloro-3-pyridinyl)-4-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyrimidine-2,4-diamine
PubChem CID58733353
Molecular FormulaC22H15ClFN7O
Molecular Weight447.86 g/mol
Exact Mass447.10
IUPAC Name6-(6-chloro-3-pyridinyl)-4-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyrimidine-2,4-diamine
SMILESNc1nc(Nc2ccc(Oc3ccnc4[nH]ccc34)c(F)c2)cc(-c2ccc(Cl)nc2)n1
InChIInChI=1S/C22H15ClFN7O/c23-19-4-1-12(11-28-19)16-10-20(31-22(25)30-16)29-13-2-3-18(15(24)9-13)32-17-6-8-27-21-14(17)5-7-26-21/h1-11H,(H,26,27)(H3,25,29,30,31)
InChIKeyRAGJMSSPJKIAGX-UHFFFAOYSA-N
XLogP5.33
TPSA114.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.86
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(6-chloro-3-pyridinyl)-4-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-(6-chloro-3-pyridinyl)-4-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyrimidine-2,4-diamine (CID 58733353) is 6-(6-chloro-3-pyridinyl)-4-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-(6-chloro-3-pyridinyl)-4-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-(6-chloro-3-pyridinyl)-4-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyrimidine-2,4-diamine is Nc1nc(Nc2ccc(Oc3ccnc4[nH]ccc34)c(F)c2)cc(-c2ccc(Cl)nc2)n1.
What is the InChIKey of 6-(6-chloro-3-pyridinyl)-4-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyrimidine-2,4-diamine?
The InChIKey is RAGJMSSPJKIAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClFN7O/c23-19-4-1-12(11-28-19)16-10-20(31-22(25)30-16)29-13-2-3-18(15(24)9-13)32-17-6-8-27-21-14(17)5-7-26-21/h1-11H,(H,26,27)(H3,25,29,30,31).
What are the key properties of 6-(6-chloro-3-pyridinyl)-4-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyrimidine-2,4-diamine?
6-(6-chloro-3-pyridinyl)-4-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyrimidine-2,4-diamine has a molecular weight of 447.86 g/mol, XLogP of 5.33, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-chloro-3-pyridinyl)-4-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 58733353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).