(3S,4S)-4-[[5-[2-chloro-3-(2-methylphenyl)phenyl]-3-methoxypyrazin-2-yl]methylamino]oxan-3-ol

C24H26ClN3O3 — CID 177216591

IUPAC(3S,4S)-4-[[5-[2-chloro-3-(2-methylphenyl)phenyl]-3-methoxypyrazin-2-yl]methylamino]oxan-3-ol
SMILESCOc1nc(-c2cccc(-c3ccccc3C)c2Cl)cnc1CN[C@H]1CCOC[C@H]1O
InChIInChI=1S/C24H26ClN3O3/c1-15-6-3-4-7-16(15)17-8-5-9-18(23(17)25)20-12-27-21(24(28-20)30-2)13-26-19-10-11-31-14-22(19)29/h3-9,12,19,22,26,29H,10-11,13-14H2,1-2H3/t19-,22+/m0/s1
InChIKeyIHFDWSOYKLQBQA-SIKLNZKXSA-N
MW439.94 g/mol
LogP4.02
Rot. Bonds6

About (3S,4S)-4-[[5-[2-chloro-3-(2-methylphenyl)phenyl]-3-methoxypyrazin-2-yl]methylamino]oxan-3-ol

(3S,4S)-4-[[5-[2-chloro-3-(2-methylphenyl)phenyl]-3-methoxypyrazin-2-yl]methylamino]oxan-3-ol (PubChem CID 177216591) has the molecular formula C24H26ClN3O3 and a molecular weight of 439.94 g/mol. Its IUPAC name is (3S,4S)-4-[[5-[2-chloro-3-(2-methylphenyl)phenyl]-3-methoxypyrazin-2-yl]methylamino]oxan-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-[[5-[2-chloro-3-(2-methylphenyl)phenyl]-3-methoxypyrazin-2-yl]methylamino]oxan-3-ol
PubChem CID177216591
Molecular FormulaC24H26ClN3O3
Molecular Weight439.94 g/mol
Exact Mass439.17
IUPAC Name(3S,4S)-4-[[5-[2-chloro-3-(2-methylphenyl)phenyl]-3-methoxypyrazin-2-yl]methylamino]oxan-3-ol
SMILESCOc1nc(-c2cccc(-c3ccccc3C)c2Cl)cnc1CN[C@H]1CCOC[C@H]1O
InChIInChI=1S/C24H26ClN3O3/c1-15-6-3-4-7-16(15)17-8-5-9-18(23(17)25)20-12-27-21(24(28-20)30-2)13-26-19-10-11-31-14-22(19)29/h3-9,12,19,22,26,29H,10-11,13-14H2,1-2H3/t19-,22+/m0/s1
InChIKeyIHFDWSOYKLQBQA-SIKLNZKXSA-N
XLogP4.02
TPSA76.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.94
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[3-[2-chloro-3-[5-[[[(3S,4R)-3-hydroxyoxan-4-yl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]-2-methylanilino]-3-methylpyrido[3,4-d]pyridazin-4-one
CID 177216079
N-[[5-[2-chloro-3-[2-chloro-3-[5-[(cyclobutylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]cyclobutanamine
CID 170231781
(3S)-N-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[2-[(3S)-oxolan-3-yl]ethyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]oxolan-3-amine
CID 159725548
5-[2-chloro-3-[2-chloro-3-[5-[[[(3S,4S)-3-hydroxyoxan-4-yl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]anilino]-7-(difluoromethyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 177214979
(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3S,4R)-3-methyloxan-4-yl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
CID 139430058
5-[3-[2-chloro-3-[5-[[[(3S,4R)-3-hydroxyoxan-4-yl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]-2-methylanilino]-7-(difluoromethyl)-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione
CID 177216498
(3S,4S)-4-[[5-[2-chloro-3-(2-methylbenzene-3-id-1-yl)phenyl]-3-methoxypyrazin-2-yl]methylamino]oxan-3-ol;7-(difluoromethyl)-1,3-dimethyl-5H-pyrimido[4,5-d]pyrimidin-5-ide-2,4-dione;manganese(2+)
CID 177216590
N-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[3-[(3S)-oxolan-3-yl]propyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1-[(3S)-oxolan-3-yl]methanamine
CID 161030357
3-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)methylamino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]-1-methylcyclobutan-1-ol
CID 139430050
(3R)-N-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3R)-1-methylsulfonylpyrrolidin-3-yl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1-methylsulfonylpyrrolidin-3-amine
CID 139430213
N-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-(methylaminomethyl)pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1-(3-methoxycyclobutyl)methanamine
CID 170232299
(3R)-N-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]oxolan-3-amine
CID 170227716

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[[5-[2-chloro-3-(2-methylphenyl)phenyl]-3-methoxypyrazin-2-yl]methylamino]oxan-3-ol?
The IUPAC name of (3S,4S)-4-[[5-[2-chloro-3-(2-methylphenyl)phenyl]-3-methoxypyrazin-2-yl]methylamino]oxan-3-ol (CID 177216591) is (3S,4S)-4-[[5-[2-chloro-3-(2-methylphenyl)phenyl]-3-methoxypyrazin-2-yl]methylamino]oxan-3-ol.
What is the SMILES notation for (3S,4S)-4-[[5-[2-chloro-3-(2-methylphenyl)phenyl]-3-methoxypyrazin-2-yl]methylamino]oxan-3-ol?
The canonical SMILES for (3S,4S)-4-[[5-[2-chloro-3-(2-methylphenyl)phenyl]-3-methoxypyrazin-2-yl]methylamino]oxan-3-ol is COc1nc(-c2cccc(-c3ccccc3C)c2Cl)cnc1CN[C@H]1CCOC[C@H]1O.
What is the InChIKey of (3S,4S)-4-[[5-[2-chloro-3-(2-methylphenyl)phenyl]-3-methoxypyrazin-2-yl]methylamino]oxan-3-ol?
The InChIKey is IHFDWSOYKLQBQA-SIKLNZKXSA-N. The full InChI is InChI=1S/C24H26ClN3O3/c1-15-6-3-4-7-16(15)17-8-5-9-18(23(17)25)20-12-27-21(24(28-20)30-2)13-26-19-10-11-31-14-22(19)29/h3-9,12,19,22,26,29H,10-11,13-14H2,1-2H3/t19-,22+/m0/s1.
What are the key properties of (3S,4S)-4-[[5-[2-chloro-3-(2-methylphenyl)phenyl]-3-methoxypyrazin-2-yl]methylamino]oxan-3-ol?
(3S,4S)-4-[[5-[2-chloro-3-(2-methylphenyl)phenyl]-3-methoxypyrazin-2-yl]methylamino]oxan-3-ol has a molecular weight of 439.94 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[[5-[2-chloro-3-(2-methylphenyl)phenyl]-3-methoxypyrazin-2-yl]methylamino]oxan-3-ol is sourced from PubChem (CID 177216591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).