7-[2-[(1R,3S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-N-cyclopentylquinolin-2-amine

C27H32N6 — CID 155315707

IUPAC7-[2-[(1R,3S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-N-cyclopentylquinolin-2-amine
SMILESNc1ncnc2c1ccn2[C@H]1CC[C@@H](CCc2ccc3ccc(NC4CCCC4)nc3c2)C1
InChIInChI=1S/C27H32N6/c28-26-23-13-14-33(27(23)30-17-29-26)22-11-8-18(15-22)5-6-19-7-9-20-10-12-25(32-24(20)16-19)31-21-3-1-2-4-21/h7,9-10,12-14,16-18,21-22H,1-6,8,11,15H2,(H,31,32)(H2,28,29,30)/t18-,22+/m1/s1
InChIKeyVWTBGVMIOFZODF-GCJKJVERSA-N
MW440.60 g/mol
LogP5.89
Rot. Bonds6

About 7-[2-[(1R,3S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-N-cyclopentylquinolin-2-amine

7-[2-[(1R,3S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-N-cyclopentylquinolin-2-amine (PubChem CID 155315707) has the molecular formula C27H32N6 and a molecular weight of 440.60 g/mol. Its IUPAC name is 7-[2-[(1R,3S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-N-cyclopentylquinolin-2-amine.

Molecular Properties

Compound Name7-[2-[(1R,3S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-N-cyclopentylquinolin-2-amine
PubChem CID155315707
Molecular FormulaC27H32N6
Molecular Weight440.60 g/mol
Exact Mass440.27
IUPAC Name7-[2-[(1R,3S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-N-cyclopentylquinolin-2-amine
SMILESNc1ncnc2c1ccn2[C@H]1CC[C@@H](CCc2ccc3ccc(NC4CCCC4)nc3c2)C1
InChIInChI=1S/C27H32N6/c28-26-23-13-14-33(27(23)30-17-29-26)22-11-8-18(15-22)5-6-19-7-9-20-10-12-25(32-24(20)16-19)31-21-3-1-2-4-21/h7,9-10,12-14,16-18,21-22H,1-6,8,11,15H2,(H,31,32)(H2,28,29,30)/t18-,22+/m1/s1
InChIKeyVWTBGVMIOFZODF-GCJKJVERSA-N
XLogP5.89
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.60
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[(1R,3S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-N-cyclopentylquinolin-2-amine?
The IUPAC name of 7-[2-[(1R,3S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-N-cyclopentylquinolin-2-amine (CID 155315707) is 7-[2-[(1R,3S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-N-cyclopentylquinolin-2-amine.
What is the SMILES notation for 7-[2-[(1R,3S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-N-cyclopentylquinolin-2-amine?
The canonical SMILES for 7-[2-[(1R,3S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-N-cyclopentylquinolin-2-amine is Nc1ncnc2c1ccn2[C@H]1CC[C@@H](CCc2ccc3ccc(NC4CCCC4)nc3c2)C1.
What is the InChIKey of 7-[2-[(1R,3S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-N-cyclopentylquinolin-2-amine?
The InChIKey is VWTBGVMIOFZODF-GCJKJVERSA-N. The full InChI is InChI=1S/C27H32N6/c28-26-23-13-14-33(27(23)30-17-29-26)22-11-8-18(15-22)5-6-19-7-9-20-10-12-25(32-24(20)16-19)31-21-3-1-2-4-21/h7,9-10,12-14,16-18,21-22H,1-6,8,11,15H2,(H,31,32)(H2,28,29,30)/t18-,22+/m1/s1.
What are the key properties of 7-[2-[(1R,3S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-N-cyclopentylquinolin-2-amine?
7-[2-[(1R,3S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-N-cyclopentylquinolin-2-amine has a molecular weight of 440.60 g/mol, XLogP of 5.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[(1R,3S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-N-cyclopentylquinolin-2-amine is sourced from PubChem (CID 155315707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).