butanedioic acid;[4-[(3R)-4-[(S)-(1-cyclopropylsulfonylpiperidin-4-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone

C37H53FN6O7S — CID 11714702

IUPACbutanedioic acid;[4-[(3R)-4-[(S)-(1-cyclopropylsulfonylpiperidin-4-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone
SMILESCc1ncnc(C)c1C(=O)N1CCC(C)(N2CCN(C(c3cccc(F)c3)C3CCN(S(=O)(=O)C4CC4)CC3)[C@H](C)C2)CC1.O=C(O)CCC(=O)O
InChIInChI=1S/C33H47FN6O3S.C4H6O4/c1-23-21-38(33(4)12-16-37(17-13-33)32(41)30-24(2)35-22-36-25(30)3)18-19-40(23)31(27-6-5-7-28(34)20-27)26-10-14-39(15-11-26)44(42,43)29-8-9-29;5-3(6)1-2-4(7)8/h5-7,20,22-23,26,29,31H,8-19,21H2,1-4H3;1-2H2,(H,5,6)(H,7,8)/t23-,31?;/m1./s1
InChIKeyJBTBVFCVZUEQRU-AWWBUAMZSA-N
MW744.93 g/mol
LogP4.11
Rot. Bonds10

About butanedioic acid;[4-[(3R)-4-[(S)-(1-cyclopropylsulfonylpiperidin-4-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone

butanedioic acid;[4-[(3R)-4-[(S)-(1-cyclopropylsulfonylpiperidin-4-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone (PubChem CID 11714702) has the molecular formula C37H53FN6O7S and a molecular weight of 744.93 g/mol. Its IUPAC name is butanedioic acid;[4-[(3R)-4-[(S)-(1-cyclopropylsulfonylpiperidin-4-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone.

Molecular Properties

Compound Namebutanedioic acid;[4-[(3R)-4-[(S)-(1-cyclopropylsulfonylpiperidin-4-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone
PubChem CID11714702
Molecular FormulaC37H53FN6O7S
Molecular Weight744.93 g/mol
Exact Mass744.37
IUPAC Namebutanedioic acid;[4-[(3R)-4-[(S)-(1-cyclopropylsulfonylpiperidin-4-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone
SMILESCc1ncnc(C)c1C(=O)N1CCC(C)(N2CCN(C(c3cccc(F)c3)C3CCN(S(=O)(=O)C4CC4)CC3)[C@H](C)C2)CC1.O=C(O)CCC(=O)O
InChIInChI=1S/C33H47FN6O3S.C4H6O4/c1-23-21-38(33(4)12-16-37(17-13-33)32(41)30-24(2)35-22-36-25(30)3)18-19-40(23)31(27-6-5-7-28(34)20-27)26-10-14-39(15-11-26)44(42,43)29-8-9-29;5-3(6)1-2-4(7)8/h5-7,20,22-23,26,29,31H,8-19,21H2,1-4H3;1-2H2,(H,5,6)(H,7,8)/t23-,31?;/m1./s1
InChIKeyJBTBVFCVZUEQRU-AWWBUAMZSA-N
XLogP4.11
TPSA164.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500744.93
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze butanedioic acid;[4-[(3R)-4-[(S)-(1-cyclopropylsulfonylpiperidin-4-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bromomethane;[4-[(3R)-4-[(S)-(1-cyclopropylsulfonylpiperidin-4-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone
CID 11498592
[4-[(3R)-4-[(S)-(1-cyclopropylsulfonylpiperidin-4-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone;2-hydroxypropanoic acid
CID 11563906
[4-[4-[(R)-(1-cyclopropylsulfonylpyrrolidin-3-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone
CID 71105398
[4-[(3S)-4-[(R)-(1-cyclopropylsulfonylpiperidin-4-yl)-phenylmethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone
CID 10145558
[4-[(3S)-4-[(R)-(1-cyclopropylsulfonylpiperidin-4-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone
CID 25000865
(4,6-dimethylpyrimidin-5-yl)-[4-[(3S)-4-[(R)-(1-ethylsulfonylpiperidin-4-yl)-phenylmethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone
CID 10121394
(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(S)-(1-methylsulfonylpiperidin-4-yl)-phenylmethyl]piperazin-1-yl]piperidin-1-yl]methanone
CID 122408954
(4,6-dimethylpyrimidin-5-yl)-[4-[4-[(3-fluorophenyl)-pyrrolidin-3-ylmethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone
CID 142913154
(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(1-methylsulfonylpiperidin-3-yl)-phenylmethyl]piperazin-1-yl]piperidin-1-yl]methanone
CID 10460909
(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(R)-(1-methylsulfonylpiperidin-4-yl)-thiophen-2-ylmethyl]piperazin-1-yl]piperidin-1-yl]methanone
CID 10232143
(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(R)-phenyl(piperidin-3-yl)methyl]piperazin-1-yl]piperidin-1-yl]methanone
CID 10413811
4-[(1S)-1-[(2S)-4-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylethyl]-N,N-dimethylpiperidine-1-sulfonamide
CID 10189372

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;[4-[(3R)-4-[(S)-(1-cyclopropylsulfonylpiperidin-4-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone?
The IUPAC name of butanedioic acid;[4-[(3R)-4-[(S)-(1-cyclopropylsulfonylpiperidin-4-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone (CID 11714702) is butanedioic acid;[4-[(3R)-4-[(S)-(1-cyclopropylsulfonylpiperidin-4-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone.
What is the SMILES notation for butanedioic acid;[4-[(3R)-4-[(S)-(1-cyclopropylsulfonylpiperidin-4-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone?
The canonical SMILES for butanedioic acid;[4-[(3R)-4-[(S)-(1-cyclopropylsulfonylpiperidin-4-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone is Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCN(C(c3cccc(F)c3)C3CCN(S(=O)(=O)C4CC4)CC3)[C@H](C)C2)CC1.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;[4-[(3R)-4-[(S)-(1-cyclopropylsulfonylpiperidin-4-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone?
The InChIKey is JBTBVFCVZUEQRU-AWWBUAMZSA-N. The full InChI is InChI=1S/C33H47FN6O3S.C4H6O4/c1-23-21-38(33(4)12-16-37(17-13-33)32(41)30-24(2)35-22-36-25(30)3)18-19-40(23)31(27-6-5-7-28(34)20-27)26-10-14-39(15-11-26)44(42,43)29-8-9-29;5-3(6)1-2-4(7)8/h5-7,20,22-23,26,29,31H,8-19,21H2,1-4H3;1-2H2,(H,5,6)(H,7,8)/t23-,31?;/m1./s1.
What are the key properties of butanedioic acid;[4-[(3R)-4-[(S)-(1-cyclopropylsulfonylpiperidin-4-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone?
butanedioic acid;[4-[(3R)-4-[(S)-(1-cyclopropylsulfonylpiperidin-4-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone has a molecular weight of 744.93 g/mol, XLogP of 4.11, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;[4-[(3R)-4-[(S)-(1-cyclopropylsulfonylpiperidin-4-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone is sourced from PubChem (CID 11714702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).