7-[[5-chloro-6-ethyl-4-[(5-methoxy-3-pyridinyl)oxy]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]quinolin-4-amine

C23H19ClN6O2S — CID 126551097

IUPAC7-[[5-chloro-6-ethyl-4-[(5-methoxy-3-pyridinyl)oxy]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]quinolin-4-amine
SMILESCCc1[nH]c2nc(Sc3ccc4c(N)ccnc4c3)nc(Oc3cncc(OC)c3)c2c1Cl
InChIInChI=1S/C23H19ClN6O2S/c1-3-17-20(24)19-21(28-17)29-23(30-22(19)32-13-8-12(31-2)10-26-11-13)33-14-4-5-15-16(25)6-7-27-18(15)9-14/h4-11H,3H2,1-2H3,(H2,25,27)(H,28,29,30)
InChIKeyJLVRTEOPLYNRKX-UHFFFAOYSA-N
MW478.97 g/mol
LogP5.65
Rot. Bonds6

About 7-[[5-chloro-6-ethyl-4-[(5-methoxy-3-pyridinyl)oxy]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]quinolin-4-amine

7-[[5-chloro-6-ethyl-4-[(5-methoxy-3-pyridinyl)oxy]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]quinolin-4-amine (PubChem CID 126551097) has the molecular formula C23H19ClN6O2S and a molecular weight of 478.97 g/mol. Its IUPAC name is 7-[[5-chloro-6-ethyl-4-[(5-methoxy-3-pyridinyl)oxy]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]quinolin-4-amine.

Molecular Properties

Compound Name7-[[5-chloro-6-ethyl-4-[(5-methoxy-3-pyridinyl)oxy]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]quinolin-4-amine
PubChem CID126551097
Molecular FormulaC23H19ClN6O2S
Molecular Weight478.97 g/mol
Exact Mass478.10
IUPAC Name7-[[5-chloro-6-ethyl-4-[(5-methoxy-3-pyridinyl)oxy]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]quinolin-4-amine
SMILESCCc1[nH]c2nc(Sc3ccc4c(N)ccnc4c3)nc(Oc3cncc(OC)c3)c2c1Cl
InChIInChI=1S/C23H19ClN6O2S/c1-3-17-20(24)19-21(28-17)29-23(30-22(19)32-13-8-12(31-2)10-26-11-13)33-14-4-5-15-16(25)6-7-27-18(15)9-14/h4-11H,3H2,1-2H3,(H2,25,27)(H,28,29,30)
InChIKeyJLVRTEOPLYNRKX-UHFFFAOYSA-N
XLogP5.65
TPSA111.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.97
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[[5-chloro-6-ethyl-4-[(5-methoxy-3-pyridinyl)oxy]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]quinolin-4-amine?
The IUPAC name of 7-[[5-chloro-6-ethyl-4-[(5-methoxy-3-pyridinyl)oxy]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]quinolin-4-amine (CID 126551097) is 7-[[5-chloro-6-ethyl-4-[(5-methoxy-3-pyridinyl)oxy]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]quinolin-4-amine.
What is the SMILES notation for 7-[[5-chloro-6-ethyl-4-[(5-methoxy-3-pyridinyl)oxy]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]quinolin-4-amine?
The canonical SMILES for 7-[[5-chloro-6-ethyl-4-[(5-methoxy-3-pyridinyl)oxy]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]quinolin-4-amine is CCc1[nH]c2nc(Sc3ccc4c(N)ccnc4c3)nc(Oc3cncc(OC)c3)c2c1Cl.
What is the InChIKey of 7-[[5-chloro-6-ethyl-4-[(5-methoxy-3-pyridinyl)oxy]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]quinolin-4-amine?
The InChIKey is JLVRTEOPLYNRKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN6O2S/c1-3-17-20(24)19-21(28-17)29-23(30-22(19)32-13-8-12(31-2)10-26-11-13)33-14-4-5-15-16(25)6-7-27-18(15)9-14/h4-11H,3H2,1-2H3,(H2,25,27)(H,28,29,30).
What are the key properties of 7-[[5-chloro-6-ethyl-4-[(5-methoxy-3-pyridinyl)oxy]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]quinolin-4-amine?
7-[[5-chloro-6-ethyl-4-[(5-methoxy-3-pyridinyl)oxy]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]quinolin-4-amine has a molecular weight of 478.97 g/mol, XLogP of 5.65, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-chloro-6-ethyl-4-[(5-methoxy-3-pyridinyl)oxy]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]quinolin-4-amine is sourced from PubChem (CID 126551097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).