4-N-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluorophenyl]pyrimidine-2,4-diamine

C17H12ClFN6O — CID 59740982

IUPAC4-N-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluorophenyl]pyrimidine-2,4-diamine
SMILESNc1nccc(Nc2ccc(Oc3ccnc4[nH]cc(Cl)c34)c(F)c2)n1
InChIInChI=1S/C17H12ClFN6O/c18-10-8-23-16-15(10)13(3-5-21-16)26-12-2-1-9(7-11(12)19)24-14-4-6-22-17(20)25-14/h1-8H,(H,21,23)(H3,20,22,24,25)
InChIKeyFRTSEXUGVFEJQG-UHFFFAOYSA-N
MW370.78 g/mol
LogP4.26
Rot. Bonds4

About 4-N-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluorophenyl]pyrimidine-2,4-diamine

4-N-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluorophenyl]pyrimidine-2,4-diamine (PubChem CID 59740982) has the molecular formula C17H12ClFN6O and a molecular weight of 370.78 g/mol. Its IUPAC name is 4-N-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluorophenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluorophenyl]pyrimidine-2,4-diamine
PubChem CID59740982
Molecular FormulaC17H12ClFN6O
Molecular Weight370.78 g/mol
Exact Mass370.07
IUPAC Name4-N-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluorophenyl]pyrimidine-2,4-diamine
SMILESNc1nccc(Nc2ccc(Oc3ccnc4[nH]cc(Cl)c34)c(F)c2)n1
InChIInChI=1S/C17H12ClFN6O/c18-10-8-23-16-15(10)13(3-5-21-16)26-12-2-1-9(7-11(12)19)24-14-4-6-22-17(20)25-14/h1-8H,(H,21,23)(H3,20,22,24,25)
InChIKeyFRTSEXUGVFEJQG-UHFFFAOYSA-N
XLogP4.26
TPSA101.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.78
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluorophenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluorophenyl]pyrimidine-2,4-diamine (CID 59740982) is 4-N-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluorophenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluorophenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluorophenyl]pyrimidine-2,4-diamine is Nc1nccc(Nc2ccc(Oc3ccnc4[nH]cc(Cl)c34)c(F)c2)n1.
What is the InChIKey of 4-N-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluorophenyl]pyrimidine-2,4-diamine?
The InChIKey is FRTSEXUGVFEJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN6O/c18-10-8-23-16-15(10)13(3-5-21-16)26-12-2-1-9(7-11(12)19)24-14-4-6-22-17(20)25-14/h1-8H,(H,21,23)(H3,20,22,24,25).
What are the key properties of 4-N-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluorophenyl]pyrimidine-2,4-diamine?
4-N-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluorophenyl]pyrimidine-2,4-diamine has a molecular weight of 370.78 g/mol, XLogP of 4.26, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluorophenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 59740982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).