5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine;6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]methyl]pyridine-3-carbaldehyde;1-methylpiperazine

C53H61F4N15O — CID 165057372

IUPAC5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine;6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]methyl]pyridine-3-carbaldehyde;1-methylpiperazine
SMILESCN1CCNCC1.Cc1nc2c(F)cc(-c3nc(Cc4ccc(C=O)cn4)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCN(C)CC5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C26H30F2N8.C22H19F2N5O.C5H12N2/c1-16(2)36-17(3)31-25-20(27)11-19(12-22(25)36)24-21(28)14-30-26(33-24)32-23-6-5-18(13-29-23)15-35-9-7-34(4)8-10-35;1-12(2)29-13(3)27-22-17(23)6-15(7-19(22)29)21-18(24)10-26-20(28-21)8-16-5-4-14(11-30)9-25-16;1-7-4-2-6-3-5-7/h5-6,11-14,16H,7-10,15H2,1-4H3,(H,29,30,32,33);4-7,9-12H,8H2,1-3H3;6H,2-5H2,1H3
InChIKeyQQJPWHQMNVANAB-UHFFFAOYSA-N
MW1000.17 g/mol
LogP8.53
Rot. Bonds11

About 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine;6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]methyl]pyridine-3-carbaldehyde;1-methylpiperazine

5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine;6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]methyl]pyridine-3-carbaldehyde;1-methylpiperazine (PubChem CID 165057372) has the molecular formula C53H61F4N15O and a molecular weight of 1000.17 g/mol. Its IUPAC name is 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine;6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]methyl]pyridine-3-carbaldehyde;1-methylpiperazine.

Molecular Properties

Compound Name5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine;6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]methyl]pyridine-3-carbaldehyde;1-methylpiperazine
PubChem CID165057372
Molecular FormulaC53H61F4N15O
Molecular Weight1000.17 g/mol
Exact Mass999.51
IUPAC Name5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine;6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]methyl]pyridine-3-carbaldehyde;1-methylpiperazine
SMILESCN1CCNCC1.Cc1nc2c(F)cc(-c3nc(Cc4ccc(C=O)cn4)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCN(C)CC5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C26H30F2N8.C22H19F2N5O.C5H12N2/c1-16(2)36-17(3)31-25-20(27)11-19(12-22(25)36)24-21(28)14-30-26(33-24)32-23-6-5-18(13-29-23)15-35-9-7-34(4)8-10-35;1-12(2)29-13(3)27-22-17(23)6-15(7-19(22)29)21-18(24)10-26-20(28-21)8-16-5-4-14(11-30)9-25-16;1-7-4-2-6-3-5-7/h5-6,11-14,16H,7-10,15H2,1-4H3,(H,29,30,32,33);4-7,9-12H,8H2,1-3H3;6H,2-5H2,1H3
InChIKeyQQJPWHQMNVANAB-UHFFFAOYSA-N
XLogP8.53
TPSA163.83 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001000.17
LogP ≤ 58.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine;6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]methyl]pyridine-3-carbaldehyde;1-methylpiperazine with MolForge

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Related Compounds

N-(2,6-difluorophenyl)-3-[3-[2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
CID 44571813
US11351170, Example 6
CID 142530341
US11203591, Example 274
CID 148359597
US11203591, Example 221
CID 148396322
US11203591, Example 217
CID 153578677
US11203591, Example 220
CID 153578763
US11203591, Example 222
CID 153578769
US11203591, Example 278
CID 153578785
US11203591, Example 223
CID 153578973
US11203591, Example 285
CID 153578995
US11203591, Example 111
CID 153579068
US11203591, Example 284
CID 153579165

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine;6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]methyl]pyridine-3-carbaldehyde;1-methylpiperazine?
The IUPAC name of 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine;6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]methyl]pyridine-3-carbaldehyde;1-methylpiperazine (CID 165057372) is 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine;6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]methyl]pyridine-3-carbaldehyde;1-methylpiperazine.
What is the SMILES notation for 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine;6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]methyl]pyridine-3-carbaldehyde;1-methylpiperazine?
The canonical SMILES for 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine;6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]methyl]pyridine-3-carbaldehyde;1-methylpiperazine is CN1CCNCC1.Cc1nc2c(F)cc(-c3nc(Cc4ccc(C=O)cn4)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCN(C)CC5)cn4)ncc3F)cc2n1C(C)C.
What is the InChIKey of 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine;6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]methyl]pyridine-3-carbaldehyde;1-methylpiperazine?
The InChIKey is QQJPWHQMNVANAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2N8.C22H19F2N5O.C5H12N2/c1-16(2)36-17(3)31-25-20(27)11-19(12-22(25)36)24-21(28)14-30-26(33-24)32-23-6-5-18(13-29-23)15-35-9-7-34(4)8-10-35;1-12(2)29-13(3)27-22-17(23)6-15(7-19(22)29)21-18(24)10-26-20(28-21)8-16-5-4-14(11-30)9-25-16;1-7-4-2-6-3-5-7/h5-6,11-14,16H,7-10,15H2,1-4H3,(H,29,30,32,33);4-7,9-12H,8H2,1-3H3;6H,2-5H2,1H3.
What are the key properties of 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine;6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]methyl]pyridine-3-carbaldehyde;1-methylpiperazine?
5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine;6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]methyl]pyridine-3-carbaldehyde;1-methylpiperazine has a molecular weight of 1000.17 g/mol, XLogP of 8.53, 11 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine;6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]methyl]pyridine-3-carbaldehyde;1-methylpiperazine is sourced from PubChem (CID 165057372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).