7-[2-[3-(4-amino-6-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-3-chloro-5-fluoroquinolin-2-amine

C23H24ClFN6 — CID 167150421

IUPAC7-[2-[3-(4-amino-6-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-3-chloro-5-fluoroquinolin-2-amine
SMILESCc1cc2c(N)ncnc2n1C1CCC(CCc2cc(F)c3cc(Cl)c(N)nc3c2)C1
InChIInChI=1S/C23H24ClFN6/c1-12-6-17-21(26)28-11-29-23(17)31(12)15-5-4-13(7-15)2-3-14-8-19(25)16-10-18(24)22(27)30-20(16)9-14/h6,8-11,13,15H,2-5,7H2,1H3,(H2,27,30)(H2,26,28,29)
InChIKeyMZUBVZMVGVSINI-UHFFFAOYSA-N
MW438.94 g/mol
LogP5.22
Rot. Bonds4

About 7-[2-[3-(4-amino-6-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-3-chloro-5-fluoroquinolin-2-amine

7-[2-[3-(4-amino-6-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-3-chloro-5-fluoroquinolin-2-amine (PubChem CID 167150421) has the molecular formula C23H24ClFN6 and a molecular weight of 438.94 g/mol. Its IUPAC name is 7-[2-[3-(4-amino-6-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-3-chloro-5-fluoroquinolin-2-amine.

Molecular Properties

Compound Name7-[2-[3-(4-amino-6-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-3-chloro-5-fluoroquinolin-2-amine
PubChem CID167150421
Molecular FormulaC23H24ClFN6
Molecular Weight438.94 g/mol
Exact Mass438.17
IUPAC Name7-[2-[3-(4-amino-6-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-3-chloro-5-fluoroquinolin-2-amine
SMILESCc1cc2c(N)ncnc2n1C1CCC(CCc2cc(F)c3cc(Cl)c(N)nc3c2)C1
InChIInChI=1S/C23H24ClFN6/c1-12-6-17-21(26)28-11-29-23(17)31(12)15-5-4-13(7-15)2-3-14-8-19(25)16-10-18(24)22(27)30-20(16)9-14/h6,8-11,13,15H,2-5,7H2,1H3,(H2,27,30)(H2,26,28,29)
InChIKeyMZUBVZMVGVSINI-UHFFFAOYSA-N
XLogP5.22
TPSA95.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.94
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[3-(4-amino-6-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-3-chloro-5-fluoroquinolin-2-amine?
The IUPAC name of 7-[2-[3-(4-amino-6-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-3-chloro-5-fluoroquinolin-2-amine (CID 167150421) is 7-[2-[3-(4-amino-6-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-3-chloro-5-fluoroquinolin-2-amine.
What is the SMILES notation for 7-[2-[3-(4-amino-6-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-3-chloro-5-fluoroquinolin-2-amine?
The canonical SMILES for 7-[2-[3-(4-amino-6-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-3-chloro-5-fluoroquinolin-2-amine is Cc1cc2c(N)ncnc2n1C1CCC(CCc2cc(F)c3cc(Cl)c(N)nc3c2)C1.
What is the InChIKey of 7-[2-[3-(4-amino-6-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-3-chloro-5-fluoroquinolin-2-amine?
The InChIKey is MZUBVZMVGVSINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN6/c1-12-6-17-21(26)28-11-29-23(17)31(12)15-5-4-13(7-15)2-3-14-8-19(25)16-10-18(24)22(27)30-20(16)9-14/h6,8-11,13,15H,2-5,7H2,1H3,(H2,27,30)(H2,26,28,29).
What are the key properties of 7-[2-[3-(4-amino-6-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-3-chloro-5-fluoroquinolin-2-amine?
7-[2-[3-(4-amino-6-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-3-chloro-5-fluoroquinolin-2-amine has a molecular weight of 438.94 g/mol, XLogP of 5.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[3-(4-amino-6-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-3-chloro-5-fluoroquinolin-2-amine is sourced from PubChem (CID 167150421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).