[5-[[5-fluoro-4-[4-[[5-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrazin-2-yl]methyl]piperazin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrazin-2-yl]-piperazin-1-ylmethanone

C48H50F4N18O — CID 145006612

IUPAC[5-[[5-fluoro-4-[4-[[5-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrazin-2-yl]methyl]piperazin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrazin-2-yl]-piperazin-1-ylmethanone
SMILESCc1nc2c(F)cc(-c3nc(Nc4cnc(CN5CCNC(c6nc(Nc7cnc(C(=O)N8CCNCC8)cn7)nc(-c7cc(F)c8nc(C)n(C(C)C)c8c7)c6F)C5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C48H50F4N18O/c1-24(2)69-26(5)60-43-31(49)13-28(15-36(43)69)41-33(51)18-59-47(64-41)62-38-20-55-30(17-57-38)22-67-10-9-54-35(23-67)45-40(52)42(29-14-32(50)44-37(16-29)70(25(3)4)27(6)61-44)65-48(66-45)63-39-21-56-34(19-58-39)46(71)68-11-7-53-8-12-68/h13-21,24-25,35,53-54H,7-12,22-23H2,1-6H3,(H,57,59,62,64)(H,58,63,65,66)
InChIKeyRFVMDXRLQPJDGV-UHFFFAOYSA-N
MW971.04 g/mol
LogP6.89
Rot. Bonds12

About [5-[[5-fluoro-4-[4-[[5-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrazin-2-yl]methyl]piperazin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrazin-2-yl]-piperazin-1-ylmethanone

[5-[[5-fluoro-4-[4-[[5-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrazin-2-yl]methyl]piperazin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrazin-2-yl]-piperazin-1-ylmethanone (PubChem CID 145006612) has the molecular formula C48H50F4N18O and a molecular weight of 971.04 g/mol. Its IUPAC name is [5-[[5-fluoro-4-[4-[[5-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrazin-2-yl]methyl]piperazin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrazin-2-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[5-[[5-fluoro-4-[4-[[5-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrazin-2-yl]methyl]piperazin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrazin-2-yl]-piperazin-1-ylmethanone
PubChem CID145006612
Molecular FormulaC48H50F4N18O
Molecular Weight971.04 g/mol
Exact Mass970.44
IUPAC Name[5-[[5-fluoro-4-[4-[[5-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrazin-2-yl]methyl]piperazin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrazin-2-yl]-piperazin-1-ylmethanone
SMILESCc1nc2c(F)cc(-c3nc(Nc4cnc(CN5CCNC(c6nc(Nc7cnc(C(=O)N8CCNCC8)cn7)nc(-c7cc(F)c8nc(C)n(C(C)C)c8c7)c6F)C5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C48H50F4N18O/c1-24(2)69-26(5)60-43-31(49)13-28(15-36(43)69)41-33(51)18-59-47(64-41)62-38-20-55-30(17-57-38)22-67-10-9-54-35(23-67)45-40(52)42(29-14-32(50)44-37(16-29)70(25(3)4)27(6)61-44)65-48(66-45)63-39-21-56-34(19-58-39)46(71)68-11-7-53-8-12-68/h13-21,24-25,35,53-54H,7-12,22-23H2,1-6H3,(H,57,59,62,64)(H,58,63,65,66)
InChIKeyRFVMDXRLQPJDGV-UHFFFAOYSA-N
XLogP6.89
TPSA210.43 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500971.04
LogP ≤ 56.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Analyze [5-[[5-fluoro-4-[4-[[5-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrazin-2-yl]methyl]piperazin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrazin-2-yl]-piperazin-1-ylmethanone with MolForge

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Launch Full Analysis

Related Compounds

Bay-985
CID 145925685
2-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]-1-pyrrolidin-1-ylethanone
CID 44431994
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
N-[[6-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-2-pyridinyl]methyl]pyrazine-2-carboxamide
CID 57394933
N-(4-(4-(2-(Trifluoromethyl)quinolin-4-yl)piperazin-1-yl)butyl)imidazo[1,2-a]pyridine-2-carboxamide
CID 117870413
N-[4-[4-[7-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]butyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 117870915
6-(2-(2,5-difluorophenyl)pyrrolidin-1-yl)-N-(4-fluorophenyl)imidazo[1,2-a]pyridine-3-carboxamide
CID 118590483
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-(4-methylpiperazin-1-yl)ethanone
CID 124114324
2-(dimethylamino)-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]ethanone
CID 124114516
3,3,3-trifluoro-1-[4-[(1R)-1-[2-[[6-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one
CID 129246093
3,3,3-trifluoro-1-[4-[[2-[[6-[6-(methylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]pyridin-4-yl]methyl]piperazin-1-yl]propan-1-one
CID 129261617
N-[1-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperidin-4-yl]acetamide
CID 71138661

Frequently Asked Questions

What is the IUPAC name of [5-[[5-fluoro-4-[4-[[5-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrazin-2-yl]methyl]piperazin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrazin-2-yl]-piperazin-1-ylmethanone?
The IUPAC name of [5-[[5-fluoro-4-[4-[[5-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrazin-2-yl]methyl]piperazin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrazin-2-yl]-piperazin-1-ylmethanone (CID 145006612) is [5-[[5-fluoro-4-[4-[[5-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrazin-2-yl]methyl]piperazin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrazin-2-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [5-[[5-fluoro-4-[4-[[5-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrazin-2-yl]methyl]piperazin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrazin-2-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [5-[[5-fluoro-4-[4-[[5-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrazin-2-yl]methyl]piperazin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrazin-2-yl]-piperazin-1-ylmethanone is Cc1nc2c(F)cc(-c3nc(Nc4cnc(CN5CCNC(c6nc(Nc7cnc(C(=O)N8CCNCC8)cn7)nc(-c7cc(F)c8nc(C)n(C(C)C)c8c7)c6F)C5)cn4)ncc3F)cc2n1C(C)C.
What is the InChIKey of [5-[[5-fluoro-4-[4-[[5-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrazin-2-yl]methyl]piperazin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrazin-2-yl]-piperazin-1-ylmethanone?
The InChIKey is RFVMDXRLQPJDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H50F4N18O/c1-24(2)69-26(5)60-43-31(49)13-28(15-36(43)69)41-33(51)18-59-47(64-41)62-38-20-55-30(17-57-38)22-67-10-9-54-35(23-67)45-40(52)42(29-14-32(50)44-37(16-29)70(25(3)4)27(6)61-44)65-48(66-45)63-39-21-56-34(19-58-39)46(71)68-11-7-53-8-12-68/h13-21,24-25,35,53-54H,7-12,22-23H2,1-6H3,(H,57,59,62,64)(H,58,63,65,66).
What are the key properties of [5-[[5-fluoro-4-[4-[[5-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrazin-2-yl]methyl]piperazin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrazin-2-yl]-piperazin-1-ylmethanone?
[5-[[5-fluoro-4-[4-[[5-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrazin-2-yl]methyl]piperazin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrazin-2-yl]-piperazin-1-ylmethanone has a molecular weight of 971.04 g/mol, XLogP of 6.89, 12 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[5-fluoro-4-[4-[[5-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrazin-2-yl]methyl]piperazin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrazin-2-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 145006612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).