[4-[1-[2-[[6-(6-morpholin-4-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone

C31H34F3N9O2 — CID 129261801

IUPAC[4-[1-[2-[[6-(6-morpholin-4-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone
SMILESCC(c1ccnc(Nc2nc3ccc(-c4cc(N5CCOCC5)ncn4)cc3[nH]2)c1)N1CCN(C(=O)C2(C(F)(F)F)CC2)CC1
InChIInChI=1S/C31H34F3N9O2/c1-20(41-8-10-43(11-9-41)28(44)30(5-6-30)31(32,33)34)21-4-7-35-26(17-21)40-29-38-23-3-2-22(16-25(23)39-29)24-18-27(37-19-36-24)42-12-14-45-15-13-42/h2-4,7,16-20H,5-6,8-15H2,1H3,(H2,35,38,39,40)
InChIKeyYLMZFXQRZHHVNC-UHFFFAOYSA-N
MW621.67 g/mol
LogP4.54
Rot. Bonds7

About [4-[1-[2-[[6-(6-morpholin-4-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone

[4-[1-[2-[[6-(6-morpholin-4-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone (PubChem CID 129261801) has the molecular formula C31H34F3N9O2 and a molecular weight of 621.67 g/mol. Its IUPAC name is [4-[1-[2-[[6-(6-morpholin-4-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone.

Molecular Properties

Compound Name[4-[1-[2-[[6-(6-morpholin-4-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone
PubChem CID129261801
Molecular FormulaC31H34F3N9O2
Molecular Weight621.67 g/mol
Exact Mass621.28
IUPAC Name[4-[1-[2-[[6-(6-morpholin-4-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone
SMILESCC(c1ccnc(Nc2nc3ccc(-c4cc(N5CCOCC5)ncn4)cc3[nH]2)c1)N1CCN(C(=O)C2(C(F)(F)F)CC2)CC1
InChIInChI=1S/C31H34F3N9O2/c1-20(41-8-10-43(11-9-41)28(44)30(5-6-30)31(32,33)34)21-4-7-35-26(17-21)40-29-38-23-3-2-22(16-25(23)39-29)24-18-27(37-19-36-24)42-12-14-45-15-13-42/h2-4,7,16-20H,5-6,8-15H2,1H3,(H2,35,38,39,40)
InChIKeyYLMZFXQRZHHVNC-UHFFFAOYSA-N
XLogP4.54
TPSA115.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.67
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [4-[1-[2-[[6-(6-morpholin-4-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[1-[2-[[6-(6-morpholin-4-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone?
The IUPAC name of [4-[1-[2-[[6-(6-morpholin-4-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone (CID 129261801) is [4-[1-[2-[[6-(6-morpholin-4-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone.
What is the SMILES notation for [4-[1-[2-[[6-(6-morpholin-4-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone?
The canonical SMILES for [4-[1-[2-[[6-(6-morpholin-4-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone is CC(c1ccnc(Nc2nc3ccc(-c4cc(N5CCOCC5)ncn4)cc3[nH]2)c1)N1CCN(C(=O)C2(C(F)(F)F)CC2)CC1.
What is the InChIKey of [4-[1-[2-[[6-(6-morpholin-4-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone?
The InChIKey is YLMZFXQRZHHVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3N9O2/c1-20(41-8-10-43(11-9-41)28(44)30(5-6-30)31(32,33)34)21-4-7-35-26(17-21)40-29-38-23-3-2-22(16-25(23)39-29)24-18-27(37-19-36-24)42-12-14-45-15-13-42/h2-4,7,16-20H,5-6,8-15H2,1H3,(H2,35,38,39,40).
What are the key properties of [4-[1-[2-[[6-(6-morpholin-4-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone?
[4-[1-[2-[[6-(6-morpholin-4-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone has a molecular weight of 621.67 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[2-[[6-(6-morpholin-4-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone is sourced from PubChem (CID 129261801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).