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

C30H35N9O2 — CID 129261602

IUPACcyclopropyl-[4-[1-[2-[[6-(6-morpholin-4-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone
SMILESCC(c1ccnc(Nc2nc3ccc(-c4cc(N5CCOCC5)ncn4)cc3[nH]2)c1)N1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C30H35N9O2/c1-20(37-8-10-39(11-9-37)29(40)21-2-3-21)22-6-7-31-27(17-22)36-30-34-24-5-4-23(16-26(24)35-30)25-18-28(33-19-32-25)38-12-14-41-15-13-38/h4-7,16-21H,2-3,8-15H2,1H3,(H2,31,34,35,36)
InChIKeyVHJKXUKGFVHJIW-UHFFFAOYSA-N
MW553.67 g/mol
LogP3.61
Rot. Bonds7

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

cyclopropyl-[4-[1-[2-[[6-(6-morpholin-4-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone (PubChem CID 129261602) has the molecular formula C30H35N9O2 and a molecular weight of 553.67 g/mol. Its IUPAC name is cyclopropyl-[4-[1-[2-[[6-(6-morpholin-4-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[4-[1-[2-[[6-(6-morpholin-4-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone
PubChem CID129261602
Molecular FormulaC30H35N9O2
Molecular Weight553.67 g/mol
Exact Mass553.29
IUPAC Namecyclopropyl-[4-[1-[2-[[6-(6-morpholin-4-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone
SMILESCC(c1ccnc(Nc2nc3ccc(-c4cc(N5CCOCC5)ncn4)cc3[nH]2)c1)N1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C30H35N9O2/c1-20(37-8-10-39(11-9-37)29(40)21-2-3-21)22-6-7-31-27(17-22)36-30-34-24-5-4-23(16-26(24)35-30)25-18-28(33-19-32-25)38-12-14-41-15-13-38/h4-7,16-21H,2-3,8-15H2,1H3,(H2,31,34,35,36)
InChIKeyVHJKXUKGFVHJIW-UHFFFAOYSA-N
XLogP3.61
TPSA115.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.67
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[4-[1-[2-[[6-(6-morpholin-4-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone?
The IUPAC name of cyclopropyl-[4-[1-[2-[[6-(6-morpholin-4-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone (CID 129261602) is cyclopropyl-[4-[1-[2-[[6-(6-morpholin-4-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[4-[1-[2-[[6-(6-morpholin-4-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[4-[1-[2-[[6-(6-morpholin-4-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone is CC(c1ccnc(Nc2nc3ccc(-c4cc(N5CCOCC5)ncn4)cc3[nH]2)c1)N1CCN(C(=O)C2CC2)CC1.
What is the InChIKey of cyclopropyl-[4-[1-[2-[[6-(6-morpholin-4-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone?
The InChIKey is VHJKXUKGFVHJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N9O2/c1-20(37-8-10-39(11-9-37)29(40)21-2-3-21)22-6-7-31-27(17-22)36-30-34-24-5-4-23(16-26(24)35-30)25-18-28(33-19-32-25)38-12-14-41-15-13-38/h4-7,16-21H,2-3,8-15H2,1H3,(H2,31,34,35,36).
What are the key properties of cyclopropyl-[4-[1-[2-[[6-(6-morpholin-4-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone?
cyclopropyl-[4-[1-[2-[[6-(6-morpholin-4-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone has a molecular weight of 553.67 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[4-[1-[2-[[6-(6-morpholin-4-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 129261602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).