7-[[5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-pyridinyl]methoxy]-2-(azetidin-1-yl)quinolin-4-amine

C24H21ClN8O — CID 166039031

IUPAC7-[[5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-pyridinyl]methoxy]-2-(azetidin-1-yl)quinolin-4-amine
SMILESNc1cc(N2CCC2)nc2cc(OCc3cncc(-n4cc(Cl)c5c(N)ncnc54)c3)ccc12
InChIInChI=1S/C24H21ClN8O/c25-18-11-33(24-22(18)23(27)29-13-30-24)15-6-14(9-28-10-15)12-34-16-2-3-17-19(26)8-21(31-20(17)7-16)32-4-1-5-32/h2-3,6-11,13H,1,4-5,12H2,(H2,26,31)(H2,27,29,30)
InChIKeyHMYHTDSIOLYURY-UHFFFAOYSA-N
MW472.94 g/mol
LogP3.97
Rot. Bonds5

About 7-[[5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-pyridinyl]methoxy]-2-(azetidin-1-yl)quinolin-4-amine

7-[[5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-pyridinyl]methoxy]-2-(azetidin-1-yl)quinolin-4-amine (PubChem CID 166039031) has the molecular formula C24H21ClN8O and a molecular weight of 472.94 g/mol. Its IUPAC name is 7-[[5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-pyridinyl]methoxy]-2-(azetidin-1-yl)quinolin-4-amine.

Molecular Properties

Compound Name7-[[5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-pyridinyl]methoxy]-2-(azetidin-1-yl)quinolin-4-amine
PubChem CID166039031
Molecular FormulaC24H21ClN8O
Molecular Weight472.94 g/mol
Exact Mass472.15
IUPAC Name7-[[5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-pyridinyl]methoxy]-2-(azetidin-1-yl)quinolin-4-amine
SMILESNc1cc(N2CCC2)nc2cc(OCc3cncc(-n4cc(Cl)c5c(N)ncnc54)c3)ccc12
InChIInChI=1S/C24H21ClN8O/c25-18-11-33(24-22(18)23(27)29-13-30-24)15-6-14(9-28-10-15)12-34-16-2-3-17-19(26)8-21(31-20(17)7-16)32-4-1-5-32/h2-3,6-11,13H,1,4-5,12H2,(H2,26,31)(H2,27,29,30)
InChIKeyHMYHTDSIOLYURY-UHFFFAOYSA-N
XLogP3.97
TPSA121.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.94
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[[5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-pyridinyl]methoxy]-2-(azetidin-1-yl)quinolin-4-amine?
The IUPAC name of 7-[[5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-pyridinyl]methoxy]-2-(azetidin-1-yl)quinolin-4-amine (CID 166039031) is 7-[[5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-pyridinyl]methoxy]-2-(azetidin-1-yl)quinolin-4-amine.
What is the SMILES notation for 7-[[5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-pyridinyl]methoxy]-2-(azetidin-1-yl)quinolin-4-amine?
The canonical SMILES for 7-[[5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-pyridinyl]methoxy]-2-(azetidin-1-yl)quinolin-4-amine is Nc1cc(N2CCC2)nc2cc(OCc3cncc(-n4cc(Cl)c5c(N)ncnc54)c3)ccc12.
What is the InChIKey of 7-[[5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-pyridinyl]methoxy]-2-(azetidin-1-yl)quinolin-4-amine?
The InChIKey is HMYHTDSIOLYURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN8O/c25-18-11-33(24-22(18)23(27)29-13-30-24)15-6-14(9-28-10-15)12-34-16-2-3-17-19(26)8-21(31-20(17)7-16)32-4-1-5-32/h2-3,6-11,13H,1,4-5,12H2,(H2,26,31)(H2,27,29,30).
What are the key properties of 7-[[5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-pyridinyl]methoxy]-2-(azetidin-1-yl)quinolin-4-amine?
7-[[5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-pyridinyl]methoxy]-2-(azetidin-1-yl)quinolin-4-amine has a molecular weight of 472.94 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-pyridinyl]methoxy]-2-(azetidin-1-yl)quinolin-4-amine is sourced from PubChem (CID 166039031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).