5-methyl-N-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-4-(6-propylsulfonyl-5,7-dihydro-4H-furo[2,3-c]pyridin-2-yl)pyrimidin-2-amine

C31H42N6O3S — CID 86271639

IUPAC5-methyl-N-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-4-(6-propylsulfonyl-5,7-dihydro-4H-furo[2,3-c]pyridin-2-yl)pyrimidin-2-amine
SMILESCCCS(=O)(=O)N1CCc2cc(-c3nc(Nc4ccc(N5CCC(N6CCCCC6)CC5)cc4)ncc3C)oc2C1
InChIInChI=1S/C31H42N6O3S/c1-3-19-41(38,39)37-18-11-24-20-28(40-29(24)22-37)30-23(2)21-32-31(34-30)33-25-7-9-26(10-8-25)36-16-12-27(13-17-36)35-14-5-4-6-15-35/h7-10,20-21,27H,3-6,11-19,22H2,1-2H3,(H,32,33,34)
InChIKeyMDRUENMHKCUYFM-UHFFFAOYSA-N
MW578.78 g/mol
LogP5.34
Rot. Bonds8

About 5-methyl-N-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-4-(6-propylsulfonyl-5,7-dihydro-4H-furo[2,3-c]pyridin-2-yl)pyrimidin-2-amine

5-methyl-N-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-4-(6-propylsulfonyl-5,7-dihydro-4H-furo[2,3-c]pyridin-2-yl)pyrimidin-2-amine (PubChem CID 86271639) has the molecular formula C31H42N6O3S and a molecular weight of 578.78 g/mol. Its IUPAC name is 5-methyl-N-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-4-(6-propylsulfonyl-5,7-dihydro-4H-furo[2,3-c]pyridin-2-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-methyl-N-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-4-(6-propylsulfonyl-5,7-dihydro-4H-furo[2,3-c]pyridin-2-yl)pyrimidin-2-amine
PubChem CID86271639
Molecular FormulaC31H42N6O3S
Molecular Weight578.78 g/mol
Exact Mass578.30
IUPAC Name5-methyl-N-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-4-(6-propylsulfonyl-5,7-dihydro-4H-furo[2,3-c]pyridin-2-yl)pyrimidin-2-amine
SMILESCCCS(=O)(=O)N1CCc2cc(-c3nc(Nc4ccc(N5CCC(N6CCCCC6)CC5)cc4)ncc3C)oc2C1
InChIInChI=1S/C31H42N6O3S/c1-3-19-41(38,39)37-18-11-24-20-28(40-29(24)22-37)30-23(2)21-32-31(34-30)33-25-7-9-26(10-8-25)36-16-12-27(13-17-36)35-14-5-4-6-15-35/h7-10,20-21,27H,3-6,11-19,22H2,1-2H3,(H,32,33,34)
InChIKeyMDRUENMHKCUYFM-UHFFFAOYSA-N
XLogP5.34
TPSA94.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.78
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-methyl-N-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-4-(6-methylsulfonyl-5,7-dihydro-4H-furo[2,3-c]pyridin-2-yl)pyrimidin-2-amine
CID 86271280
5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(4,5,6,7-tetrahydrofuro[3,2-c]pyridin-2-yl)pyrimidin-2-amine
CID 90165813
5-methyl-N-(4-morpholin-4-ylphenyl)-4-(4,5,6,7-tetrahydrofuro[3,2-c]pyridin-2-yl)pyrimidin-2-amine
CID 90165845
3-[2-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-6,7-dihydro-4H-furo[3,2-c]pyridine-5-carbonyl]benzonitrile
CID 155529301
4-(5-benzyl-6,7-dihydro-4H-furo[3,2-c]pyridin-2-yl)-N-(4-imidazol-1-ylphenyl)-5-methylpyrimidin-2-amine
CID 90165844
3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide
CID 16722938
N-[4-(4-methylpiperazin-1-yl)phenyl]-8-piperidin-1-yl-5,6-dihydropyrimido[5,4-g]indolizin-2-amine
CID 142742906
N-[3-ethyl-4-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanesulfonamide
CID 67207259
4-N-(1-tert-butylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 118889444
N-(4-acetylphenyl)-4-[5-methyl-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]piperazine-1-carboxamide
CID 171559336
5-methyl-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-2-amine
CID 164533807
ethyl 4-(cyclopentanecarbonyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate
CID 71224189

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-4-(6-propylsulfonyl-5,7-dihydro-4H-furo[2,3-c]pyridin-2-yl)pyrimidin-2-amine?
The IUPAC name of 5-methyl-N-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-4-(6-propylsulfonyl-5,7-dihydro-4H-furo[2,3-c]pyridin-2-yl)pyrimidin-2-amine (CID 86271639) is 5-methyl-N-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-4-(6-propylsulfonyl-5,7-dihydro-4H-furo[2,3-c]pyridin-2-yl)pyrimidin-2-amine.
What is the SMILES notation for 5-methyl-N-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-4-(6-propylsulfonyl-5,7-dihydro-4H-furo[2,3-c]pyridin-2-yl)pyrimidin-2-amine?
The canonical SMILES for 5-methyl-N-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-4-(6-propylsulfonyl-5,7-dihydro-4H-furo[2,3-c]pyridin-2-yl)pyrimidin-2-amine is CCCS(=O)(=O)N1CCc2cc(-c3nc(Nc4ccc(N5CCC(N6CCCCC6)CC5)cc4)ncc3C)oc2C1.
What is the InChIKey of 5-methyl-N-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-4-(6-propylsulfonyl-5,7-dihydro-4H-furo[2,3-c]pyridin-2-yl)pyrimidin-2-amine?
The InChIKey is MDRUENMHKCUYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N6O3S/c1-3-19-41(38,39)37-18-11-24-20-28(40-29(24)22-37)30-23(2)21-32-31(34-30)33-25-7-9-26(10-8-25)36-16-12-27(13-17-36)35-14-5-4-6-15-35/h7-10,20-21,27H,3-6,11-19,22H2,1-2H3,(H,32,33,34).
What are the key properties of 5-methyl-N-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-4-(6-propylsulfonyl-5,7-dihydro-4H-furo[2,3-c]pyridin-2-yl)pyrimidin-2-amine?
5-methyl-N-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-4-(6-propylsulfonyl-5,7-dihydro-4H-furo[2,3-c]pyridin-2-yl)pyrimidin-2-amine has a molecular weight of 578.78 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-4-(6-propylsulfonyl-5,7-dihydro-4H-furo[2,3-c]pyridin-2-yl)pyrimidin-2-amine is sourced from PubChem (CID 86271639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).