[4-[[2-[[6-[6-[cyclopropylmethyl(methyl)amino]-5-methoxypyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone

C32H36F3N9O2 — CID 129245316

IUPAC[4-[[2-[[6-[6-[cyclopropylmethyl(methyl)amino]-5-methoxypyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone
SMILESCOc1c(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)C6(C(F)(F)F)CC6)CC5)ccn4)[nH]c3c2)ncnc1N(C)CC1CC1
InChIInChI=1S/C32H36F3N9O2/c1-42(17-20-3-4-20)28-27(46-2)26(37-19-38-28)22-5-6-23-24(16-22)40-30(39-23)41-25-15-21(7-10-36-25)18-43-11-13-44(14-12-43)29(45)31(8-9-31)32(33,34)35/h5-7,10,15-16,19-20H,3-4,8-9,11-14,17-18H2,1-2H3,(H2,36,39,40,41)
InChIKeyGSMIKJZWGGFNJQ-UHFFFAOYSA-N
MW635.70 g/mol
LogP5.00
Rot. Bonds10

About [4-[[2-[[6-[6-[cyclopropylmethyl(methyl)amino]-5-methoxypyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone

[4-[[2-[[6-[6-[cyclopropylmethyl(methyl)amino]-5-methoxypyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone (PubChem CID 129245316) has the molecular formula C32H36F3N9O2 and a molecular weight of 635.70 g/mol. Its IUPAC name is [4-[[2-[[6-[6-[cyclopropylmethyl(methyl)amino]-5-methoxypyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone.

Molecular Properties

Compound Name[4-[[2-[[6-[6-[cyclopropylmethyl(methyl)amino]-5-methoxypyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone
PubChem CID129245316
Molecular FormulaC32H36F3N9O2
Molecular Weight635.70 g/mol
Exact Mass635.29
IUPAC Name[4-[[2-[[6-[6-[cyclopropylmethyl(methyl)amino]-5-methoxypyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone
SMILESCOc1c(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)C6(C(F)(F)F)CC6)CC5)ccn4)[nH]c3c2)ncnc1N(C)CC1CC1
InChIInChI=1S/C32H36F3N9O2/c1-42(17-20-3-4-20)28-27(46-2)26(37-19-38-28)22-5-6-23-24(16-22)40-30(39-23)41-25-15-21(7-10-36-25)18-43-11-13-44(14-12-43)29(45)31(8-9-31)32(33,34)35/h5-7,10,15-16,19-20H,3-4,8-9,11-14,17-18H2,1-2H3,(H2,36,39,40,41)
InChIKeyGSMIKJZWGGFNJQ-UHFFFAOYSA-N
XLogP5.00
TPSA115.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.70
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [4-[[2-[[6-[6-[cyclopropylmethyl(methyl)amino]-5-methoxypyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[2-[[6-[6-[cyclopropylmethyl(methyl)amino]-5-methoxypyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone?
The IUPAC name of [4-[[2-[[6-[6-[cyclopropylmethyl(methyl)amino]-5-methoxypyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone (CID 129245316) is [4-[[2-[[6-[6-[cyclopropylmethyl(methyl)amino]-5-methoxypyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone.
What is the SMILES notation for [4-[[2-[[6-[6-[cyclopropylmethyl(methyl)amino]-5-methoxypyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone?
The canonical SMILES for [4-[[2-[[6-[6-[cyclopropylmethyl(methyl)amino]-5-methoxypyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone is COc1c(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)C6(C(F)(F)F)CC6)CC5)ccn4)[nH]c3c2)ncnc1N(C)CC1CC1.
What is the InChIKey of [4-[[2-[[6-[6-[cyclopropylmethyl(methyl)amino]-5-methoxypyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone?
The InChIKey is GSMIKJZWGGFNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F3N9O2/c1-42(17-20-3-4-20)28-27(46-2)26(37-19-38-28)22-5-6-23-24(16-22)40-30(39-23)41-25-15-21(7-10-36-25)18-43-11-13-44(14-12-43)29(45)31(8-9-31)32(33,34)35/h5-7,10,15-16,19-20H,3-4,8-9,11-14,17-18H2,1-2H3,(H2,36,39,40,41).
What are the key properties of [4-[[2-[[6-[6-[cyclopropylmethyl(methyl)amino]-5-methoxypyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone?
[4-[[2-[[6-[6-[cyclopropylmethyl(methyl)amino]-5-methoxypyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone has a molecular weight of 635.70 g/mol, XLogP of 5.00, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[[6-[6-[cyclopropylmethyl(methyl)amino]-5-methoxypyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone is sourced from PubChem (CID 129245316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).