4-[2-(1,3-benzodioxol-5-yl)-6-methylbenzimidazol-1-yl]-N-cyclohexylpyrimidin-2-amine;4-[2-(1,3-benzodioxol-5-yl)-6-methylbenzimidazol-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine

C49H49N11O4 — CID 157220993

IUPAC4-[2-(1,3-benzodioxol-5-yl)-6-methylbenzimidazol-1-yl]-N-cyclohexylpyrimidin-2-amine;4-[2-(1,3-benzodioxol-5-yl)-6-methylbenzimidazol-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
SMILESCc1ccc2nc(-c3ccc4c(c3)OCO4)n(-c3ccnc(NC4CCCCC4)n3)c2c1.Cc1ccc2nc(-c3ccc4c(c3)OCO4)n(-c3ccnc(N[C@H]4CCCNC4)n3)c2c1
InChIInChI=1S/C25H25N5O2.C24H24N6O2/c1-16-7-9-19-20(13-16)30(24(28-19)17-8-10-21-22(14-17)32-15-31-21)23-11-12-26-25(29-23)27-18-5-3-2-4-6-18;1-15-4-6-18-19(11-15)30(23(28-18)16-5-7-20-21(12-16)32-14-31-20)22-8-10-26-24(29-22)27-17-3-2-9-25-13-17/h7-14,18H,2-6,15H2,1H3,(H,26,27,29);4-8,10-12,17,25H,2-3,9,13-14H2,1H3,(H,26,27,29)/t;17-/m.0/s1
InChIKeyASZKFCLSEFONLK-NNKFRZKZSA-N
MW856.00 g/mol
LogP8.95
Rot. Bonds8

About 4-[2-(1,3-benzodioxol-5-yl)-6-methylbenzimidazol-1-yl]-N-cyclohexylpyrimidin-2-amine;4-[2-(1,3-benzodioxol-5-yl)-6-methylbenzimidazol-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine

4-[2-(1,3-benzodioxol-5-yl)-6-methylbenzimidazol-1-yl]-N-cyclohexylpyrimidin-2-amine;4-[2-(1,3-benzodioxol-5-yl)-6-methylbenzimidazol-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine (PubChem CID 157220993) has the molecular formula C49H49N11O4 and a molecular weight of 856.00 g/mol. Its IUPAC name is 4-[2-(1,3-benzodioxol-5-yl)-6-methylbenzimidazol-1-yl]-N-cyclohexylpyrimidin-2-amine;4-[2-(1,3-benzodioxol-5-yl)-6-methylbenzimidazol-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[2-(1,3-benzodioxol-5-yl)-6-methylbenzimidazol-1-yl]-N-cyclohexylpyrimidin-2-amine;4-[2-(1,3-benzodioxol-5-yl)-6-methylbenzimidazol-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
PubChem CID157220993
Molecular FormulaC49H49N11O4
Molecular Weight856.00 g/mol
Exact Mass855.40
IUPAC Name4-[2-(1,3-benzodioxol-5-yl)-6-methylbenzimidazol-1-yl]-N-cyclohexylpyrimidin-2-amine;4-[2-(1,3-benzodioxol-5-yl)-6-methylbenzimidazol-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
SMILESCc1ccc2nc(-c3ccc4c(c3)OCO4)n(-c3ccnc(NC4CCCCC4)n3)c2c1.Cc1ccc2nc(-c3ccc4c(c3)OCO4)n(-c3ccnc(N[C@H]4CCCNC4)n3)c2c1
InChIInChI=1S/C25H25N5O2.C24H24N6O2/c1-16-7-9-19-20(13-16)30(24(28-19)17-8-10-21-22(14-17)32-15-31-21)23-11-12-26-25(29-23)27-18-5-3-2-4-6-18;1-15-4-6-18-19(11-15)30(23(28-18)16-5-7-20-21(12-16)32-14-31-20)22-8-10-26-24(29-22)27-17-3-2-9-25-13-17/h7-14,18H,2-6,15H2,1H3,(H,26,27,29);4-8,10-12,17,25H,2-3,9,13-14H2,1H3,(H,26,27,29)/t;17-/m.0/s1
InChIKeyASZKFCLSEFONLK-NNKFRZKZSA-N
XLogP8.95
TPSA160.21 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500856.00
LogP ≤ 58.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze 4-[2-(1,3-benzodioxol-5-yl)-6-methylbenzimidazol-1-yl]-N-cyclohexylpyrimidin-2-amine;4-[2-(1,3-benzodioxol-5-yl)-6-methylbenzimidazol-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine with MolForge

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Related Compounds

7-[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 10548259
6-(1,3-benzodioxol-5-yl)-N-[2-(2,5-dimethoxyphenyl)ethyl]-1-methylimidazo[4,5-c]pyridin-2-amine
CID 117769596
US10336761, Example 294
CID 126484441
2-(1,3-benzodioxol-5-yl)-N-[(5-methylpyrazin-2-yl)methyl]quinazolin-4-amine
CID 3233883
12-[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]-6,11,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene
CID 11797241
6-(3,4-dimethoxyphenyl)-2-(3H-imidazo[4,5-c]pyridin-3-yl)-N-((S)-1-phenylethyl)pyrimidin-4-amine
CID 44419524
5-(1,3-Benzodioxol-5-yl)-3-(1-ethylimidazo[4,5-c]pyridin-2-yl)pyrazin-2-amine
CID 44528502
2-(1,3-benzodioxol-5-yl)-9-methyl-N-pyridin-4-ylpurin-6-amine;2,2,2-trifluoroacetic acid
CID 44535899
Example 7
CID 135389052
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-8-methyl-5H-pyrimido[5,4-b]indole
CID 658729
US9650358, Example 228
CID 90413338
1-[3-[[3-Methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]imidazo[4,5-b]pyridin-6-yl]piperidin-4-amine
CID 118009795

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-benzodioxol-5-yl)-6-methylbenzimidazol-1-yl]-N-cyclohexylpyrimidin-2-amine;4-[2-(1,3-benzodioxol-5-yl)-6-methylbenzimidazol-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-[2-(1,3-benzodioxol-5-yl)-6-methylbenzimidazol-1-yl]-N-cyclohexylpyrimidin-2-amine;4-[2-(1,3-benzodioxol-5-yl)-6-methylbenzimidazol-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine (CID 157220993) is 4-[2-(1,3-benzodioxol-5-yl)-6-methylbenzimidazol-1-yl]-N-cyclohexylpyrimidin-2-amine;4-[2-(1,3-benzodioxol-5-yl)-6-methylbenzimidazol-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[2-(1,3-benzodioxol-5-yl)-6-methylbenzimidazol-1-yl]-N-cyclohexylpyrimidin-2-amine;4-[2-(1,3-benzodioxol-5-yl)-6-methylbenzimidazol-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[2-(1,3-benzodioxol-5-yl)-6-methylbenzimidazol-1-yl]-N-cyclohexylpyrimidin-2-amine;4-[2-(1,3-benzodioxol-5-yl)-6-methylbenzimidazol-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine is Cc1ccc2nc(-c3ccc4c(c3)OCO4)n(-c3ccnc(NC4CCCCC4)n3)c2c1.Cc1ccc2nc(-c3ccc4c(c3)OCO4)n(-c3ccnc(N[C@H]4CCCNC4)n3)c2c1.
What is the InChIKey of 4-[2-(1,3-benzodioxol-5-yl)-6-methylbenzimidazol-1-yl]-N-cyclohexylpyrimidin-2-amine;4-[2-(1,3-benzodioxol-5-yl)-6-methylbenzimidazol-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine?
The InChIKey is ASZKFCLSEFONLK-NNKFRZKZSA-N. The full InChI is InChI=1S/C25H25N5O2.C24H24N6O2/c1-16-7-9-19-20(13-16)30(24(28-19)17-8-10-21-22(14-17)32-15-31-21)23-11-12-26-25(29-23)27-18-5-3-2-4-6-18;1-15-4-6-18-19(11-15)30(23(28-18)16-5-7-20-21(12-16)32-14-31-20)22-8-10-26-24(29-22)27-17-3-2-9-25-13-17/h7-14,18H,2-6,15H2,1H3,(H,26,27,29);4-8,10-12,17,25H,2-3,9,13-14H2,1H3,(H,26,27,29)/t;17-/m.0/s1.
What are the key properties of 4-[2-(1,3-benzodioxol-5-yl)-6-methylbenzimidazol-1-yl]-N-cyclohexylpyrimidin-2-amine;4-[2-(1,3-benzodioxol-5-yl)-6-methylbenzimidazol-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine?
4-[2-(1,3-benzodioxol-5-yl)-6-methylbenzimidazol-1-yl]-N-cyclohexylpyrimidin-2-amine;4-[2-(1,3-benzodioxol-5-yl)-6-methylbenzimidazol-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine has a molecular weight of 856.00 g/mol, XLogP of 8.95, 8 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-benzodioxol-5-yl)-6-methylbenzimidazol-1-yl]-N-cyclohexylpyrimidin-2-amine;4-[2-(1,3-benzodioxol-5-yl)-6-methylbenzimidazol-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 157220993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).