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

C19H16ClFN6O — CID 11639894

IUPAC6-chloro-4-N-[4-[(3-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluorophenyl]pyrimidine-2,4-diamine
SMILESCCc1c[nH]c2nccc(Oc3ccc(Nc4cc(Cl)nc(N)n4)cc3F)c12
InChIInChI=1S/C19H16ClFN6O/c1-2-10-9-24-18-17(10)14(5-6-23-18)28-13-4-3-11(7-12(13)21)25-16-8-15(20)26-19(22)27-16/h3-9H,2H2,1H3,(H,23,24)(H3,22,25,26,27)
InChIKeyDKJTZOKDLRHFPT-UHFFFAOYSA-N
MW398.83 g/mol
LogP4.83
Rot. Bonds5

About 6-chloro-4-N-[4-[(3-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluorophenyl]pyrimidine-2,4-diamine

6-chloro-4-N-[4-[(3-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluorophenyl]pyrimidine-2,4-diamine (PubChem CID 11639894) has the molecular formula C19H16ClFN6O and a molecular weight of 398.83 g/mol. Its IUPAC name is 6-chloro-4-N-[4-[(3-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluorophenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-4-N-[4-[(3-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluorophenyl]pyrimidine-2,4-diamine
PubChem CID11639894
Molecular FormulaC19H16ClFN6O
Molecular Weight398.83 g/mol
Exact Mass398.11
IUPAC Name6-chloro-4-N-[4-[(3-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluorophenyl]pyrimidine-2,4-diamine
SMILESCCc1c[nH]c2nccc(Oc3ccc(Nc4cc(Cl)nc(N)n4)cc3F)c12
InChIInChI=1S/C19H16ClFN6O/c1-2-10-9-24-18-17(10)14(5-6-23-18)28-13-4-3-11(7-12(13)21)25-16-8-15(20)26-19(22)27-16/h3-9H,2H2,1H3,(H,23,24)(H3,22,25,26,27)
InChIKeyDKJTZOKDLRHFPT-UHFFFAOYSA-N
XLogP4.83
TPSA101.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.83
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-N-[4-[(3-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluorophenyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-chloro-4-N-[4-[(3-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluorophenyl]pyrimidine-2,4-diamine (CID 11639894) is 6-chloro-4-N-[4-[(3-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluorophenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-chloro-4-N-[4-[(3-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluorophenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-chloro-4-N-[4-[(3-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluorophenyl]pyrimidine-2,4-diamine is CCc1c[nH]c2nccc(Oc3ccc(Nc4cc(Cl)nc(N)n4)cc3F)c12.
What is the InChIKey of 6-chloro-4-N-[4-[(3-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluorophenyl]pyrimidine-2,4-diamine?
The InChIKey is DKJTZOKDLRHFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN6O/c1-2-10-9-24-18-17(10)14(5-6-23-18)28-13-4-3-11(7-12(13)21)25-16-8-15(20)26-19(22)27-16/h3-9H,2H2,1H3,(H,23,24)(H3,22,25,26,27).
What are the key properties of 6-chloro-4-N-[4-[(3-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluorophenyl]pyrimidine-2,4-diamine?
6-chloro-4-N-[4-[(3-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluorophenyl]pyrimidine-2,4-diamine has a molecular weight of 398.83 g/mol, XLogP of 4.83, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-N-[4-[(3-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluorophenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 11639894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).