[(2S)-4-[2-[3-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]ethylamino]piperidin-2-yl]-cyclopentylmethanone

C30H36Cl2N6O — CID 130308336

IUPAC[(2S)-4-[2-[3-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]ethylamino]piperidin-2-yl]-cyclopentylmethanone
SMILESNc1ncc(-c2cccc(CCNC3CCN[C@H](C(=O)C4CCCC4)C3)c2)nc1NCc1c(Cl)cccc1Cl
InChIInChI=1S/C30H36Cl2N6O/c31-24-9-4-10-25(32)23(24)17-37-30-29(33)36-18-27(38-30)21-8-3-5-19(15-21)11-13-34-22-12-14-35-26(16-22)28(39)20-6-1-2-7-20/h3-5,8-10,15,18,20,22,26,34-35H,1-2,6-7,11-14,16-17H2,(H2,33,36)(H,37,38)/t22?,26-/m0/s1
InChIKeyOPGGDALCJREPPJ-XGCAABAXSA-N
MW567.57 g/mol
LogP5.66
Rot. Bonds10

About [(2S)-4-[2-[3-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]ethylamino]piperidin-2-yl]-cyclopentylmethanone

[(2S)-4-[2-[3-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]ethylamino]piperidin-2-yl]-cyclopentylmethanone (PubChem CID 130308336) has the molecular formula C30H36Cl2N6O and a molecular weight of 567.57 g/mol. Its IUPAC name is [(2S)-4-[2-[3-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]ethylamino]piperidin-2-yl]-cyclopentylmethanone.

Molecular Properties

Compound Name[(2S)-4-[2-[3-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]ethylamino]piperidin-2-yl]-cyclopentylmethanone
PubChem CID130308336
Molecular FormulaC30H36Cl2N6O
Molecular Weight567.57 g/mol
Exact Mass566.23
IUPAC Name[(2S)-4-[2-[3-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]ethylamino]piperidin-2-yl]-cyclopentylmethanone
SMILESNc1ncc(-c2cccc(CCNC3CCN[C@H](C(=O)C4CCCC4)C3)c2)nc1NCc1c(Cl)cccc1Cl
InChIInChI=1S/C30H36Cl2N6O/c31-24-9-4-10-25(32)23(24)17-37-30-29(33)36-18-27(38-30)21-8-3-5-19(15-21)11-13-34-22-12-14-35-26(16-22)28(39)20-6-1-2-7-20/h3-5,8-10,15,18,20,22,26,34-35H,1-2,6-7,11-14,16-17H2,(H2,33,36)(H,37,38)/t22?,26-/m0/s1
InChIKeyOPGGDALCJREPPJ-XGCAABAXSA-N
XLogP5.66
TPSA104.96 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.57
LogP ≤ 55.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S)-4-[2-[3-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]ethylamino]piperidin-2-yl]-cyclopentylmethanone?
The IUPAC name of [(2S)-4-[2-[3-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]ethylamino]piperidin-2-yl]-cyclopentylmethanone (CID 130308336) is [(2S)-4-[2-[3-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]ethylamino]piperidin-2-yl]-cyclopentylmethanone.
What is the SMILES notation for [(2S)-4-[2-[3-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]ethylamino]piperidin-2-yl]-cyclopentylmethanone?
The canonical SMILES for [(2S)-4-[2-[3-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]ethylamino]piperidin-2-yl]-cyclopentylmethanone is Nc1ncc(-c2cccc(CCNC3CCN[C@H](C(=O)C4CCCC4)C3)c2)nc1NCc1c(Cl)cccc1Cl.
What is the InChIKey of [(2S)-4-[2-[3-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]ethylamino]piperidin-2-yl]-cyclopentylmethanone?
The InChIKey is OPGGDALCJREPPJ-XGCAABAXSA-N. The full InChI is InChI=1S/C30H36Cl2N6O/c31-24-9-4-10-25(32)23(24)17-37-30-29(33)36-18-27(38-30)21-8-3-5-19(15-21)11-13-34-22-12-14-35-26(16-22)28(39)20-6-1-2-7-20/h3-5,8-10,15,18,20,22,26,34-35H,1-2,6-7,11-14,16-17H2,(H2,33,36)(H,37,38)/t22?,26-/m0/s1.
What are the key properties of [(2S)-4-[2-[3-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]ethylamino]piperidin-2-yl]-cyclopentylmethanone?
[(2S)-4-[2-[3-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]ethylamino]piperidin-2-yl]-cyclopentylmethanone has a molecular weight of 567.57 g/mol, XLogP of 5.66, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-[2-[3-[5-amino-6-[(2,6-dichlorophenyl)methylamino]pyrazin-2-yl]phenyl]ethylamino]piperidin-2-yl]-cyclopentylmethanone is sourced from PubChem (CID 130308336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).