8-[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-8-oxooctanoic acid

C32H38F2N8O3 — CID 162770772

IUPAC8-[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-8-oxooctanoic acid
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(N5CCN(C(=O)CCCCCCC(=O)O)CC5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C32H38F2N8O3/c1-20(2)42-21(3)37-31-24(33)16-22(17-26(31)42)30-25(34)19-36-32(39-30)38-27-11-10-23(18-35-27)40-12-14-41(15-13-40)28(43)8-6-4-5-7-9-29(44)45/h10-11,16-20H,4-9,12-15H2,1-3H3,(H,44,45)(H,35,36,38,39)
InChIKeyVGUXWZSFNDOIAT-UHFFFAOYSA-N
MW620.71 g/mol
LogP5.87
Rot. Bonds12

About 8-[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-8-oxooctanoic acid

8-[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-8-oxooctanoic acid (PubChem CID 162770772) has the molecular formula C32H38F2N8O3 and a molecular weight of 620.71 g/mol. Its IUPAC name is 8-[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-8-oxooctanoic acid.

Molecular Properties

Compound Name8-[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-8-oxooctanoic acid
PubChem CID162770772
Molecular FormulaC32H38F2N8O3
Molecular Weight620.71 g/mol
Exact Mass620.30
IUPAC Name8-[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-8-oxooctanoic acid
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(N5CCN(C(=O)CCCCCCC(=O)O)CC5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C32H38F2N8O3/c1-20(2)42-21(3)37-31-24(33)16-22(17-26(31)42)30-25(34)19-36-32(39-30)38-27-11-10-23(18-35-27)40-12-14-41(15-13-40)28(43)8-6-4-5-7-9-29(44)45/h10-11,16-20H,4-9,12-15H2,1-3H3,(H,44,45)(H,35,36,38,39)
InChIKeyVGUXWZSFNDOIAT-UHFFFAOYSA-N
XLogP5.87
TPSA129.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.71
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 8-[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-8-oxooctanoic acid with MolForge

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Related Compounds

Abemaciclib
CID 46220502
Abemaciclib Mesylate
CID 71576678
N-(4-{5-[3-(Acetylamino)phenyl]-2-(2-Aminopyridin-3-Yl)-3h-Imidazo[4,5-B]pyridin-3-Yl}benzyl)-3-Fluorobenzamide
CID 56965952
Bay-985
CID 145925685
US10087188, Example 30
CID 121454982
US10087188, Example 158
CID 121455701
1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-pyrrolidin-1-ylpropan-1-one
CID 124114481
1-[2-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]-1-methylguanidine
CID 130196686
1,6-Naphthyridine-6(5H)-ethanamine, 2-[[5-fluoro-4-[4-fluoro-2-methyl-1-(1-methylethyl)-1H-benzimidazol-6-yl]-2-pyrimidinyl]amino]-7,8-dihydro-N,N-dimethyl-
CID 130196825
1-[4-[[2-[[6-[2-(dimethylamino)pyridin-4-yl]-1H-benzimidazol-2-yl]amino]pyridin-4-yl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
CID 137479140
7,9-Dimethyl-2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-3,5-dihydropyrido[2,3-b][1,4]diazepin-4-one
CID 10092142
4-[4-(2-Methyl-imidazo[4,5-c]pyridin-1-yl)-phenyl]-1,3-dihydro-benzo[b][1,4]diazepin-2-one
CID 10338957

Frequently Asked Questions

What is the IUPAC name of 8-[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-8-oxooctanoic acid?
The IUPAC name of 8-[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-8-oxooctanoic acid (CID 162770772) is 8-[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-8-oxooctanoic acid.
What is the SMILES notation for 8-[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-8-oxooctanoic acid?
The canonical SMILES for 8-[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-8-oxooctanoic acid is Cc1nc2c(F)cc(-c3nc(Nc4ccc(N5CCN(C(=O)CCCCCCC(=O)O)CC5)cn4)ncc3F)cc2n1C(C)C.
What is the InChIKey of 8-[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-8-oxooctanoic acid?
The InChIKey is VGUXWZSFNDOIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F2N8O3/c1-20(2)42-21(3)37-31-24(33)16-22(17-26(31)42)30-25(34)19-36-32(39-30)38-27-11-10-23(18-35-27)40-12-14-41(15-13-40)28(43)8-6-4-5-7-9-29(44)45/h10-11,16-20H,4-9,12-15H2,1-3H3,(H,44,45)(H,35,36,38,39).
What are the key properties of 8-[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-8-oxooctanoic acid?
8-[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-8-oxooctanoic acid has a molecular weight of 620.71 g/mol, XLogP of 5.87, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-8-oxooctanoic acid is sourced from PubChem (CID 162770772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).