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

C17H11Cl2FN6O — CID 11524260

IUPAC6-chloro-4-N-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluorophenyl]pyrimidine-2,4-diamine
SMILESNc1nc(Cl)cc(Nc2ccc(Oc3ccnc4[nH]cc(Cl)c34)c(F)c2)n1
InChIInChI=1S/C17H11Cl2FN6O/c18-9-7-23-16-15(9)12(3-4-22-16)27-11-2-1-8(5-10(11)20)24-14-6-13(19)25-17(21)26-14/h1-7H,(H,22,23)(H3,21,24,25,26)
InChIKeyKMLDIVLLJIZFJK-UHFFFAOYSA-N
MW405.22 g/mol
LogP4.92
Rot. Bonds4

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

6-chloro-4-N-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluorophenyl]pyrimidine-2,4-diamine (PubChem CID 11524260) has the molecular formula C17H11Cl2FN6O and a molecular weight of 405.22 g/mol. Its IUPAC name is 6-chloro-4-N-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluorophenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-4-N-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluorophenyl]pyrimidine-2,4-diamine
PubChem CID11524260
Molecular FormulaC17H11Cl2FN6O
Molecular Weight405.22 g/mol
Exact Mass404.04
IUPAC Name6-chloro-4-N-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluorophenyl]pyrimidine-2,4-diamine
SMILESNc1nc(Cl)cc(Nc2ccc(Oc3ccnc4[nH]cc(Cl)c34)c(F)c2)n1
InChIInChI=1S/C17H11Cl2FN6O/c18-9-7-23-16-15(9)12(3-4-22-16)27-11-2-1-8(5-10(11)20)24-14-6-13(19)25-17(21)26-14/h1-7H,(H,22,23)(H3,21,24,25,26)
InChIKeyKMLDIVLLJIZFJK-UHFFFAOYSA-N
XLogP4.92
TPSA101.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.22
LogP ≤ 54.92
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-chloro-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-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluorophenyl]pyrimidine-2,4-diamine (CID 11524260) is 6-chloro-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 6-chloro-4-N-[4-[(3-chloro-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-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluorophenyl]pyrimidine-2,4-diamine is Nc1nc(Cl)cc(Nc2ccc(Oc3ccnc4[nH]cc(Cl)c34)c(F)c2)n1.
What is the InChIKey of 6-chloro-4-N-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluorophenyl]pyrimidine-2,4-diamine?
The InChIKey is KMLDIVLLJIZFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2FN6O/c18-9-7-23-16-15(9)12(3-4-22-16)27-11-2-1-8(5-10(11)20)24-14-6-13(19)25-17(21)26-14/h1-7H,(H,22,23)(H3,21,24,25,26).
What are the key properties of 6-chloro-4-N-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluorophenyl]pyrimidine-2,4-diamine?
6-chloro-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 405.22 g/mol, XLogP of 4.92, 4 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-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluorophenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 11524260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).