methyl 5-cyclopropyl-6-(1-methylbenzimidazol-4-yl)-3-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrazine-2-carboxylate

C27H32N8O2 — CID 171063476

IUPACmethyl 5-cyclopropyl-6-(1-methylbenzimidazol-4-yl)-3-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrazine-2-carboxylate
SMILESCOC(=O)c1nc(-c2cccc3c2ncn3C)c(C2CC2)nc1Nc1cn(C2CCN(C)CC2)nc1C
InChIInChI=1S/C27H32N8O2/c1-16-20(14-35(32-16)18-10-12-33(2)13-11-18)29-26-25(27(36)37-4)30-24(22(31-26)17-8-9-17)19-6-5-7-21-23(19)28-15-34(21)3/h5-7,14-15,17-18H,8-13H2,1-4H3,(H,29,31)
InChIKeyBDLKIWWHYKVMEW-UHFFFAOYSA-N
MW500.61 g/mol
LogP4.21
Rot. Bonds6

About methyl 5-cyclopropyl-6-(1-methylbenzimidazol-4-yl)-3-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrazine-2-carboxylate

methyl 5-cyclopropyl-6-(1-methylbenzimidazol-4-yl)-3-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrazine-2-carboxylate (PubChem CID 171063476) has the molecular formula C27H32N8O2 and a molecular weight of 500.61 g/mol. Its IUPAC name is methyl 5-cyclopropyl-6-(1-methylbenzimidazol-4-yl)-3-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-cyclopropyl-6-(1-methylbenzimidazol-4-yl)-3-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrazine-2-carboxylate
PubChem CID171063476
Molecular FormulaC27H32N8O2
Molecular Weight500.61 g/mol
Exact Mass500.26
IUPAC Namemethyl 5-cyclopropyl-6-(1-methylbenzimidazol-4-yl)-3-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrazine-2-carboxylate
SMILESCOC(=O)c1nc(-c2cccc3c2ncn3C)c(C2CC2)nc1Nc1cn(C2CCN(C)CC2)nc1C
InChIInChI=1S/C27H32N8O2/c1-16-20(14-35(32-16)18-10-12-33(2)13-11-18)29-26-25(27(36)37-4)30-24(22(31-26)17-8-9-17)19-6-5-7-21-23(19)28-15-34(21)3/h5-7,14-15,17-18H,8-13H2,1-4H3,(H,29,31)
InChIKeyBDLKIWWHYKVMEW-UHFFFAOYSA-N
XLogP4.21
TPSA102.99 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.61
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

5-cyclopropyl-6-(3-methylimidazo[4,5-c]pyridin-7-yl)-3-[[3-methyl-1-(oxetan-3-yl)pyrazol-4-yl]amino]pyrazine-2-carboxamide
CID 166484915
methyl 5-cyclopropyl-6-(3-methylimidazo[4,5-c]pyridin-7-yl)-3-[[5-methyl-1-(oxan-4-yl)pyrazol-4-yl]amino]pyrazine-2-carboxylate
CID 171063509
methyl 3-(4-acetamidoanilino)-5-(methylamino)-6-(1-methylbenzimidazol-4-yl)pyrazine-2-carboxylate
CID 171063492
methyl 5-methyl-6-(1-methylbenzimidazol-4-yl)-3-(morpholin-2-ylamino)pyrazine-2-carboxylate
CID 175533860
5-cyclopropyl-6-(3-methylimidazo[4,5-c]pyridin-7-yl)-3-[[5-methyl-1-(oxan-4-yl)pyrazol-4-yl]amino]pyrazine-2-carboxamide
CID 166484921
methyl 2-methoxy-4-(1-methylbenzimidazol-4-yl)benzoate
CID 70813427
5-cyclopropyl-3-[4-(2-hydroxypropan-2-yl)anilino]-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxamide
CID 166484994
methyl 5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)-3-[(2-methyl-4-pyridinyl)amino]pyrazine-2-carboxylate
CID 166484906
3-[[(3R)-4-ethylsulfonylimino-3,5-dimethylcyclohexa-1,5-dien-1-yl]amino]-5-methyl-6-(1-methylbenzimidazol-4-yl)pyrazine-2-carboxamide
CID 171063513
methyl 3-(2-chloro-4-morpholin-4-ylanilino)-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxylate
CID 166484893
methyl 3-[4-[bis(2-methoxyethyl)amino]anilino]-5-(methylamino)-6-(3-methylimidazo[4,5-c]pyridin-7-yl)pyrazine-2-carboxylate
CID 166484830
methyl 3-[[3-methyl-1-(oxan-4-yl)pyrazol-4-yl]amino]pyridine-4-carboxylate
CID 118969788

Frequently Asked Questions

What is the IUPAC name of methyl 5-cyclopropyl-6-(1-methylbenzimidazol-4-yl)-3-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrazine-2-carboxylate?
The IUPAC name of methyl 5-cyclopropyl-6-(1-methylbenzimidazol-4-yl)-3-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrazine-2-carboxylate (CID 171063476) is methyl 5-cyclopropyl-6-(1-methylbenzimidazol-4-yl)-3-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 5-cyclopropyl-6-(1-methylbenzimidazol-4-yl)-3-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrazine-2-carboxylate?
The canonical SMILES for methyl 5-cyclopropyl-6-(1-methylbenzimidazol-4-yl)-3-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrazine-2-carboxylate is COC(=O)c1nc(-c2cccc3c2ncn3C)c(C2CC2)nc1Nc1cn(C2CCN(C)CC2)nc1C.
What is the InChIKey of methyl 5-cyclopropyl-6-(1-methylbenzimidazol-4-yl)-3-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrazine-2-carboxylate?
The InChIKey is BDLKIWWHYKVMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8O2/c1-16-20(14-35(32-16)18-10-12-33(2)13-11-18)29-26-25(27(36)37-4)30-24(22(31-26)17-8-9-17)19-6-5-7-21-23(19)28-15-34(21)3/h5-7,14-15,17-18H,8-13H2,1-4H3,(H,29,31).
What are the key properties of methyl 5-cyclopropyl-6-(1-methylbenzimidazol-4-yl)-3-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrazine-2-carboxylate?
methyl 5-cyclopropyl-6-(1-methylbenzimidazol-4-yl)-3-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrazine-2-carboxylate has a molecular weight of 500.61 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyclopropyl-6-(1-methylbenzimidazol-4-yl)-3-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrazine-2-carboxylate is sourced from PubChem (CID 171063476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).