(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+)

C33H32ClF2MnN7O5 — CID 177216590

IUPAC(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+)
SMILESCOc1nc(-c2cccc(-c3ccc[c-]c3C)c2Cl)cnc1CN[C@H]1CCOC[C@H]1O.Cn1c(=O)c2[c-]nc(C(F)F)nc2n(C)c1=O.[Mn+2]
InChIInChI=1S/C24H25ClN3O3.C9H7F2N4O2.Mn/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;1-14-7-4(8(16)15(2)9(14)17)3-12-6(13-7)5(10)11;/h3-5,7-9,12,19,22,26,29H,10-11,13-14H2,1-2H3;5H,1-2H3;/q2*-1;+2/t19-,22+;;/m0../s1
InChIKeyAYWTWMKLIGXGEC-LAPXUXECSA-N
MW735.05 g/mol
LogP3.58
Rot. Bonds7

About (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+)

(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+) (PubChem CID 177216590) has the molecular formula C33H32ClF2MnN7O5 and a molecular weight of 735.05 g/mol. Its IUPAC name is (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+).

Molecular Properties

Compound Name(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+)
PubChem CID177216590
Molecular FormulaC33H32ClF2MnN7O5
Molecular Weight735.05 g/mol
Exact Mass734.15
IUPAC Name(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+)
SMILESCOc1nc(-c2cccc(-c3ccc[c-]c3C)c2Cl)cnc1CN[C@H]1CCOC[C@H]1O.Cn1c(=O)c2[c-]nc(C(F)F)nc2n(C)c1=O.[Mn+2]
InChIInChI=1S/C24H25ClN3O3.C9H7F2N4O2.Mn/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;1-14-7-4(8(16)15(2)9(14)17)3-12-6(13-7)5(10)11;/h3-5,7-9,12,19,22,26,29H,10-11,13-14H2,1-2H3;5H,1-2H3;/q2*-1;+2/t19-,22+;;/m0../s1
InChIKeyAYWTWMKLIGXGEC-LAPXUXECSA-N
XLogP3.58
TPSA146.28 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.05
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (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+) with MolForge

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Related Compounds

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
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-methylphenyl)phenyl]-3-methoxypyrazin-2-yl]methylamino]oxan-3-ol
CID 177216591
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
5-[2-chloro-3-[2-chloro-3-[5-[[[(3S,4R)-3-hydroxyoxan-4-yl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]anilino]-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione
CID 177215213
5-[3-[2-chloro-3-[7-[(3-hydroxyoxan-4-yl)amino]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-7-(difluoromethyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 177215392
(5Z,6E)-5-[amino-[3-[2-chloro-3-[5-[[(3-hydroxyoxan-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2-methylanilino]methylidene]-6-(aminomethylidene)-1,3-dimethyl-1,3-diazinane-2,4-dione
CID 177215164
6-[2-chloro-3-(2-chlorobenzene-3-id-1-yl)phenyl]-3-methanidyl-2-methoxypyridine;1,3-dimethyl-5H-pyrimido[4,5-d]pyrimidin-5-ide-2,4-dione;bis(manganese(2+));3,4,5,6-tetrahydro-2H-pyran-4-id-3-ol
CID 177214820
5-[3-[2-chloro-3-[6-methoxy-5-[(oxan-4-ylamino)methyl]pyrazin-2-yl]phenyl]-2-methylanilino]-1,3-dimethyl-7-(trifluoromethyl)pyrido[4,3-d]pyrimidine-2,4-dione
CID 177216194
(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-[[[(3R,4R)-3-hydroxyoxan-4-yl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2-methylanilino]-3-methyl-7-(trifluoromethyl)pyrido[3,4-d]pyridazin-4-one
CID 177215021
5-[3-[2-chloro-3-[6-methoxy-5-[(oxan-4-ylamino)methyl]pyrazin-2-yl]phenyl]-2-methylanilino]-7-(difluoromethyl)-3-methylpyrido[3,4-d]pyridazin-4-one
CID 177216259

Frequently Asked Questions

What is the IUPAC name of (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+)?
The IUPAC name of (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) is (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+).
What is the SMILES notation for (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+)?
The canonical SMILES for (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+) is COc1nc(-c2cccc(-c3ccc[c-]c3C)c2Cl)cnc1CN[C@H]1CCOC[C@H]1O.Cn1c(=O)c2[c-]nc(C(F)F)nc2n(C)c1=O.[Mn+2].
What is the InChIKey of (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+)?
The InChIKey is AYWTWMKLIGXGEC-LAPXUXECSA-N. The full InChI is InChI=1S/C24H25ClN3O3.C9H7F2N4O2.Mn/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;1-14-7-4(8(16)15(2)9(14)17)3-12-6(13-7)5(10)11;/h3-5,7-9,12,19,22,26,29H,10-11,13-14H2,1-2H3;5H,1-2H3;/q2*-1;+2/t19-,22+;;/m0../s1.
What are the key properties of (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+)?
(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+) has a molecular weight of 735.05 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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+) is sourced from PubChem (CID 177216590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).