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

C17H10Cl2F2N6O — CID 11495507

IUPAC6-chloro-4-N-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]pyrimidine-2,4-diamine
SMILESNc1nc(Cl)cc(Nc2cc(F)c(Oc3ccnc4[nH]cc(Cl)c34)c(F)c2)n1
InChIInChI=1S/C17H10Cl2F2N6O/c18-8-6-24-16-14(8)11(1-2-23-16)28-15-9(20)3-7(4-10(15)21)25-13-5-12(19)26-17(22)27-13/h1-6H,(H,23,24)(H3,22,25,26,27)
InChIKeyWSNOOXAKRPYVCG-UHFFFAOYSA-N
MW423.21 g/mol
LogP5.06
Rot. Bonds4

About 6-chloro-4-N-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]pyrimidine-2,4-diamine

6-chloro-4-N-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]pyrimidine-2,4-diamine (PubChem CID 11495507) has the molecular formula C17H10Cl2F2N6O and a molecular weight of 423.21 g/mol. Its IUPAC name is 6-chloro-4-N-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-4-N-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]pyrimidine-2,4-diamine
PubChem CID11495507
Molecular FormulaC17H10Cl2F2N6O
Molecular Weight423.21 g/mol
Exact Mass422.03
IUPAC Name6-chloro-4-N-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]pyrimidine-2,4-diamine
SMILESNc1nc(Cl)cc(Nc2cc(F)c(Oc3ccnc4[nH]cc(Cl)c34)c(F)c2)n1
InChIInChI=1S/C17H10Cl2F2N6O/c18-8-6-24-16-14(8)11(1-2-23-16)28-15-9(20)3-7(4-10(15)21)25-13-5-12(19)26-17(22)27-13/h1-6H,(H,23,24)(H3,22,25,26,27)
InChIKeyWSNOOXAKRPYVCG-UHFFFAOYSA-N
XLogP5.06
TPSA101.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.21
LogP ≤ 55.06
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]-3,5-difluorophenyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-chloro-4-N-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]pyrimidine-2,4-diamine (CID 11495507) is 6-chloro-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 6-chloro-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 6-chloro-4-N-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]pyrimidine-2,4-diamine is Nc1nc(Cl)cc(Nc2cc(F)c(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]-3,5-difluorophenyl]pyrimidine-2,4-diamine?
The InChIKey is WSNOOXAKRPYVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl2F2N6O/c18-8-6-24-16-14(8)11(1-2-23-16)28-15-9(20)3-7(4-10(15)21)25-13-5-12(19)26-17(22)27-13/h1-6H,(H,23,24)(H3,22,25,26,27).
What are the key properties of 6-chloro-4-N-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]pyrimidine-2,4-diamine?
6-chloro-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 423.21 g/mol, XLogP of 5.06, 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]-3,5-difluorophenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 11495507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).