[6-(3,4-dichloroanilino)-5-methylpyrimidin-4-yl]-[4-(5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)piperidin-1-yl]methanone

C24H30Cl2N6O3S — CID 71502932

IUPAC[6-(3,4-dichloroanilino)-5-methylpyrimidin-4-yl]-[4-(5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)piperidin-1-yl]methanone
SMILESCc1c(Nc2ccc(Cl)c(Cl)c2)ncnc1C(=O)N1CCC(N2CC3CN(S(C)(=O)=O)CC3C2)CC1
InChIInChI=1S/C24H30Cl2N6O3S/c1-15-22(27-14-28-23(15)29-18-3-4-20(25)21(26)9-18)24(33)30-7-5-19(6-8-30)31-10-16-12-32(36(2,34)35)13-17(16)11-31/h3-4,9,14,16-17,19H,5-8,10-13H2,1-2H3,(H,27,28,29)
InChIKeyCBMFQMHVOININQ-UHFFFAOYSA-N
MW553.52 g/mol
LogP3.26
Rot. Bonds5

About [6-(3,4-dichloroanilino)-5-methylpyrimidin-4-yl]-[4-(5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)piperidin-1-yl]methanone

[6-(3,4-dichloroanilino)-5-methylpyrimidin-4-yl]-[4-(5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)piperidin-1-yl]methanone (PubChem CID 71502932) has the molecular formula C24H30Cl2N6O3S and a molecular weight of 553.52 g/mol. Its IUPAC name is [6-(3,4-dichloroanilino)-5-methylpyrimidin-4-yl]-[4-(5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[6-(3,4-dichloroanilino)-5-methylpyrimidin-4-yl]-[4-(5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)piperidin-1-yl]methanone
PubChem CID71502932
Molecular FormulaC24H30Cl2N6O3S
Molecular Weight553.52 g/mol
Exact Mass552.15
IUPAC Name[6-(3,4-dichloroanilino)-5-methylpyrimidin-4-yl]-[4-(5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)piperidin-1-yl]methanone
SMILESCc1c(Nc2ccc(Cl)c(Cl)c2)ncnc1C(=O)N1CCC(N2CC3CN(S(C)(=O)=O)CC3C2)CC1
InChIInChI=1S/C24H30Cl2N6O3S/c1-15-22(27-14-28-23(15)29-18-3-4-20(25)21(26)9-18)24(33)30-7-5-19(6-8-30)31-10-16-12-32(36(2,34)35)13-17(16)11-31/h3-4,9,14,16-17,19H,5-8,10-13H2,1-2H3,(H,27,28,29)
InChIKeyCBMFQMHVOININQ-UHFFFAOYSA-N
XLogP3.26
TPSA98.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.52
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [6-(3,4-dichloroanilino)-5-methylpyrimidin-4-yl]-[4-(5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)piperidin-1-yl]methanone with MolForge

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Related Compounds

[4-(3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl)piperidin-1-yl]-[6-(3,4-dichloroanilino)-5-methylpyrimidin-4-yl]methanone
CID 78089227
[6-[(3,4-dichlorophenyl)methylamino]-5-methylpyrimidin-4-yl]-[4-(1,4-oxazepan-4-yl)piperidin-1-yl]methanone
CID 46834033
N-[(3S)-1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-3-yl]-N-methylmethanesulfonamide
CID 159438562
1-[1-[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidine-3-carboxamide
CID 77453664
[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidin-4-yl]-[4-[(3S)-3-hydroxypiperidin-1-yl]piperidin-1-yl]methanone
CID 90429274
1-[1-[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidine-3-carboxylic acid
CID 77453600
N-[1-[1-(6-chloro-5-methylpyrimidine-4-carbonyl)piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide
CID 58035340
N-[(3R)-1-[1-[6-[3-(3,4-dichlorophenyl)propyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-3-yl]methanesulfonamide
CID 159483147
N-[1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]propane-2-sulfonamide
CID 158918075
N-[1-[1-[6-[[6-(4-chlorophenyl)oxan-2-yl]methylamino]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide
CID 68515607
[6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-methylpyrimidin-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 152952372
(4-aminopiperidin-1-yl)-[5-methyl-6-(methylamino)pyrimidin-4-yl]methanone
CID 134408091

Frequently Asked Questions

What is the IUPAC name of [6-(3,4-dichloroanilino)-5-methylpyrimidin-4-yl]-[4-(5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)piperidin-1-yl]methanone?
The IUPAC name of [6-(3,4-dichloroanilino)-5-methylpyrimidin-4-yl]-[4-(5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)piperidin-1-yl]methanone (CID 71502932) is [6-(3,4-dichloroanilino)-5-methylpyrimidin-4-yl]-[4-(5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [6-(3,4-dichloroanilino)-5-methylpyrimidin-4-yl]-[4-(5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)piperidin-1-yl]methanone?
The canonical SMILES for [6-(3,4-dichloroanilino)-5-methylpyrimidin-4-yl]-[4-(5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)piperidin-1-yl]methanone is Cc1c(Nc2ccc(Cl)c(Cl)c2)ncnc1C(=O)N1CCC(N2CC3CN(S(C)(=O)=O)CC3C2)CC1.
What is the InChIKey of [6-(3,4-dichloroanilino)-5-methylpyrimidin-4-yl]-[4-(5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)piperidin-1-yl]methanone?
The InChIKey is CBMFQMHVOININQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30Cl2N6O3S/c1-15-22(27-14-28-23(15)29-18-3-4-20(25)21(26)9-18)24(33)30-7-5-19(6-8-30)31-10-16-12-32(36(2,34)35)13-17(16)11-31/h3-4,9,14,16-17,19H,5-8,10-13H2,1-2H3,(H,27,28,29).
What are the key properties of [6-(3,4-dichloroanilino)-5-methylpyrimidin-4-yl]-[4-(5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)piperidin-1-yl]methanone?
[6-(3,4-dichloroanilino)-5-methylpyrimidin-4-yl]-[4-(5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)piperidin-1-yl]methanone has a molecular weight of 553.52 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3,4-dichloroanilino)-5-methylpyrimidin-4-yl]-[4-(5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 71502932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).