1-[4-[1-[2-[[4-chloro-5-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3-fluoropropan-1-one

C26H28ClFN8O — CID 129261767

IUPAC1-[4-[1-[2-[[4-chloro-5-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3-fluoropropan-1-one
SMILESCc1cc(-c2ccc3[nH]c(Nc4cc(C(C)N5CCN(C(=O)CCF)CC5)ccn4)nc3c2Cl)ncn1
InChIInChI=1S/C26H28ClFN8O/c1-16-13-21(31-15-30-16)19-3-4-20-25(24(19)27)34-26(32-20)33-22-14-18(6-8-29-22)17(2)35-9-11-36(12-10-35)23(37)5-7-28/h3-4,6,8,13-15,17H,5,7,9-12H2,1-2H3,(H2,29,32,33,34)
InChIKeyBPONCDSMOYEVKD-UHFFFAOYSA-N
MW523.02 g/mol
LogP4.69
Rot. Bonds7

About 1-[4-[1-[2-[[4-chloro-5-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3-fluoropropan-1-one

1-[4-[1-[2-[[4-chloro-5-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3-fluoropropan-1-one (PubChem CID 129261767) has the molecular formula C26H28ClFN8O and a molecular weight of 523.02 g/mol. Its IUPAC name is 1-[4-[1-[2-[[4-chloro-5-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3-fluoropropan-1-one.

Molecular Properties

Compound Name1-[4-[1-[2-[[4-chloro-5-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3-fluoropropan-1-one
PubChem CID129261767
Molecular FormulaC26H28ClFN8O
Molecular Weight523.02 g/mol
Exact Mass522.21
IUPAC Name1-[4-[1-[2-[[4-chloro-5-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3-fluoropropan-1-one
SMILESCc1cc(-c2ccc3[nH]c(Nc4cc(C(C)N5CCN(C(=O)CCF)CC5)ccn4)nc3c2Cl)ncn1
InChIInChI=1S/C26H28ClFN8O/c1-16-13-21(31-15-30-16)19-3-4-20-25(24(19)27)34-26(32-20)33-22-14-18(6-8-29-22)17(2)35-9-11-36(12-10-35)23(37)5-7-28/h3-4,6,8,13-15,17H,5,7,9-12H2,1-2H3,(H2,29,32,33,34)
InChIKeyBPONCDSMOYEVKD-UHFFFAOYSA-N
XLogP4.69
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.02
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-[1-[2-[[4-chloro-5-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3-fluoropropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[2-[[4-chloro-5-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3-fluoropropan-1-one?
The IUPAC name of 1-[4-[1-[2-[[4-chloro-5-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3-fluoropropan-1-one (CID 129261767) is 1-[4-[1-[2-[[4-chloro-5-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3-fluoropropan-1-one.
What is the SMILES notation for 1-[4-[1-[2-[[4-chloro-5-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3-fluoropropan-1-one?
The canonical SMILES for 1-[4-[1-[2-[[4-chloro-5-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3-fluoropropan-1-one is Cc1cc(-c2ccc3[nH]c(Nc4cc(C(C)N5CCN(C(=O)CCF)CC5)ccn4)nc3c2Cl)ncn1.
What is the InChIKey of 1-[4-[1-[2-[[4-chloro-5-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3-fluoropropan-1-one?
The InChIKey is BPONCDSMOYEVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClFN8O/c1-16-13-21(31-15-30-16)19-3-4-20-25(24(19)27)34-26(32-20)33-22-14-18(6-8-29-22)17(2)35-9-11-36(12-10-35)23(37)5-7-28/h3-4,6,8,13-15,17H,5,7,9-12H2,1-2H3,(H2,29,32,33,34).
What are the key properties of 1-[4-[1-[2-[[4-chloro-5-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3-fluoropropan-1-one?
1-[4-[1-[2-[[4-chloro-5-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3-fluoropropan-1-one has a molecular weight of 523.02 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[2-[[4-chloro-5-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-3-fluoropropan-1-one is sourced from PubChem (CID 129261767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).