4-N-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]pyrimidine-2,4-diamine

C17H11ClF2N6O — CID 11552830

IUPAC4-N-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]pyrimidine-2,4-diamine
SMILESNc1nccc(Nc2cc(F)c(Oc3ccnc4[nH]cc(Cl)c34)c(F)c2)n1
InChIInChI=1S/C17H11ClF2N6O/c18-9-7-24-16-14(9)12(1-3-22-16)27-15-10(19)5-8(6-11(15)20)25-13-2-4-23-17(21)26-13/h1-7H,(H,22,24)(H3,21,23,25,26)
InChIKeyUSTBNWFQALLTSV-UHFFFAOYSA-N
MW388.77 g/mol
LogP4.40
Rot. Bonds4

About 4-N-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]pyrimidine-2,4-diamine

4-N-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]pyrimidine-2,4-diamine (PubChem CID 11552830) has the molecular formula C17H11ClF2N6O and a molecular weight of 388.77 g/mol. Its IUPAC name is 4-N-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]pyrimidine-2,4-diamine
PubChem CID11552830
Molecular FormulaC17H11ClF2N6O
Molecular Weight388.77 g/mol
Exact Mass388.07
IUPAC Name4-N-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]pyrimidine-2,4-diamine
SMILESNc1nccc(Nc2cc(F)c(Oc3ccnc4[nH]cc(Cl)c34)c(F)c2)n1
InChIInChI=1S/C17H11ClF2N6O/c18-9-7-24-16-14(9)12(1-3-22-16)27-15-10(19)5-8(6-11(15)20)25-13-2-4-23-17(21)26-13/h1-7H,(H,22,24)(H3,21,23,25,26)
InChIKeyUSTBNWFQALLTSV-UHFFFAOYSA-N
XLogP4.40
TPSA101.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.77
LogP ≤ 54.40
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]-3,5-difluorophenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]pyrimidine-2,4-diamine (CID 11552830) is 4-N-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]pyrimidine-2,4-diamine is Nc1nccc(Nc2cc(F)c(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]-3,5-difluorophenyl]pyrimidine-2,4-diamine?
The InChIKey is USTBNWFQALLTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF2N6O/c18-9-7-24-16-14(9)12(1-3-22-16)27-15-10(19)5-8(6-11(15)20)25-13-2-4-23-17(21)26-13/h1-7H,(H,22,24)(H3,21,23,25,26).
What are the key properties of 4-N-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]pyrimidine-2,4-diamine?
4-N-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]pyrimidine-2,4-diamine has a molecular weight of 388.77 g/mol, XLogP of 4.40, 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]-3,5-difluorophenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 11552830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).