N-[5-[[(3R)-4-ethyl-3-[3-[6-[2-[[5-[[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-4-fluoro-2-methylbenzimidazol-1-yl]butyl]piperazin-1-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine

C57H68F4N16 — CID 145006852

IUPACN-[5-[[(3R)-4-ethyl-3-[3-[6-[2-[[5-[[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-4-fluoro-2-methylbenzimidazol-1-yl]butyl]piperazin-1-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
SMILESCCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)C[C@H]1CCC(C)n1c(C)nc2c(F)cc(-c3nc(Nc4ccc(CN5C[C@@H](C)N(CC)[C@@H](C)C5)cn4)ncc3F)cc21
InChIInChI=1S/C57H68F4N16/c1-10-74-19-18-72(30-39-13-16-50(62-24-39)68-56-64-26-46(60)52(70-56)41-20-44(58)54-48(22-41)76(33(3)4)37(8)66-54)32-43(74)15-12-34(5)77-38(9)67-55-45(59)21-42(23-49(55)77)53-47(61)27-65-57(71-53)69-51-17-14-40(25-63-51)31-73-28-35(6)75(11-2)36(7)29-73/h13-14,16-17,20-27,33-36,43H,10-12,15,18-19,28-32H2,1-9H3,(H,62,64,68,70)(H,63,65,69,71)/t34?,35-,36+,43-/m1/s1
InChIKeyLPDPTSJNDGKVRX-NGQWNYOLSA-N
MW1053.27 g/mol
LogP10.79
Rot. Bonds17

About N-[5-[[(3R)-4-ethyl-3-[3-[6-[2-[[5-[[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-4-fluoro-2-methylbenzimidazol-1-yl]butyl]piperazin-1-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine

N-[5-[[(3R)-4-ethyl-3-[3-[6-[2-[[5-[[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-4-fluoro-2-methylbenzimidazol-1-yl]butyl]piperazin-1-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine (PubChem CID 145006852) has the molecular formula C57H68F4N16 and a molecular weight of 1053.27 g/mol. Its IUPAC name is N-[5-[[(3R)-4-ethyl-3-[3-[6-[2-[[5-[[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-4-fluoro-2-methylbenzimidazol-1-yl]butyl]piperazin-1-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[5-[[(3R)-4-ethyl-3-[3-[6-[2-[[5-[[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-4-fluoro-2-methylbenzimidazol-1-yl]butyl]piperazin-1-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
PubChem CID145006852
Molecular FormulaC57H68F4N16
Molecular Weight1053.27 g/mol
Exact Mass1052.57
IUPAC NameN-[5-[[(3R)-4-ethyl-3-[3-[6-[2-[[5-[[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-4-fluoro-2-methylbenzimidazol-1-yl]butyl]piperazin-1-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
SMILESCCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)C[C@H]1CCC(C)n1c(C)nc2c(F)cc(-c3nc(Nc4ccc(CN5C[C@@H](C)N(CC)[C@@H](C)C5)cn4)ncc3F)cc21
InChIInChI=1S/C57H68F4N16/c1-10-74-19-18-72(30-39-13-16-50(62-24-39)68-56-64-26-46(60)52(70-56)41-20-44(58)54-48(22-41)76(33(3)4)37(8)66-54)32-43(74)15-12-34(5)77-38(9)67-55-45(59)21-42(23-49(55)77)53-47(61)27-65-57(71-53)69-51-17-14-40(25-63-51)31-73-28-35(6)75(11-2)36(7)29-73/h13-14,16-17,20-27,33-36,43H,10-12,15,18-19,28-32H2,1-9H3,(H,62,64,68,70)(H,63,65,69,71)/t34?,35-,36+,43-/m1/s1
InChIKeyLPDPTSJNDGKVRX-NGQWNYOLSA-N
XLogP10.79
TPSA150.00 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001053.27
LogP ≤ 510.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze N-[5-[[(3R)-4-ethyl-3-[3-[6-[2-[[5-[[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-4-fluoro-2-methylbenzimidazol-1-yl]butyl]piperazin-1-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Abemaciclib
CID 46220502
2,2'-Di-4-pyridinyl-5,5'-bi-1H-benzimidazole
CID 16659285
PF-4708671
CID 51371303
Abemaciclib Mesylate
CID 71576678
9-Cyclopentyl-N-(5-Piperazin-1-Ylpyridin-2-Yl)pyrido[4,5]pyrrolo[1,2-D]pyrimidin-2-Amine
CID 44132585
Bay-985
CID 145925685
US11420970, Example 198
CID 156073186
Cyclopentyl-{4-[2-(4-fluoro-phenyl)-5-(4-methyl-piperazin-1-yl)-imidazo[4,5-b]pyridin-1-yl]-pyrimidin-2-yl}-amine
CID 9826083
{4-[(S)-2-(4-Fluoro-phenyl)-5-(4-methyl-piperazin-1-yl)-imidazo[4,5-b]pyridin-1-yl]-pyrimidin-2-yl}-(1-phenyl-ethyl)-amine
CID 9957918
4-(7-((dimethylamino)methyl)-2-(4-fluorophenyl)H-imidazo[1,2-a]pyridin-3-yl)-N-((S)-1-phenylethyl)pyrimidin-2-amine
CID 10162057
(2,4-Difluorobenzyl)-{4-[7-dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}amine
CID 24744104
(2,5-Difluorobenzyl)-{4-[7-dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}amine
CID 24744105

Frequently Asked Questions

What is the IUPAC name of N-[5-[[(3R)-4-ethyl-3-[3-[6-[2-[[5-[[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-4-fluoro-2-methylbenzimidazol-1-yl]butyl]piperazin-1-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?
The IUPAC name of N-[5-[[(3R)-4-ethyl-3-[3-[6-[2-[[5-[[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-4-fluoro-2-methylbenzimidazol-1-yl]butyl]piperazin-1-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine (CID 145006852) is N-[5-[[(3R)-4-ethyl-3-[3-[6-[2-[[5-[[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-4-fluoro-2-methylbenzimidazol-1-yl]butyl]piperazin-1-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[5-[[(3R)-4-ethyl-3-[3-[6-[2-[[5-[[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-4-fluoro-2-methylbenzimidazol-1-yl]butyl]piperazin-1-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?
The canonical SMILES for N-[5-[[(3R)-4-ethyl-3-[3-[6-[2-[[5-[[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-4-fluoro-2-methylbenzimidazol-1-yl]butyl]piperazin-1-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine is CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)C[C@H]1CCC(C)n1c(C)nc2c(F)cc(-c3nc(Nc4ccc(CN5C[C@@H](C)N(CC)[C@@H](C)C5)cn4)ncc3F)cc21.
What is the InChIKey of N-[5-[[(3R)-4-ethyl-3-[3-[6-[2-[[5-[[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-4-fluoro-2-methylbenzimidazol-1-yl]butyl]piperazin-1-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?
The InChIKey is LPDPTSJNDGKVRX-NGQWNYOLSA-N. The full InChI is InChI=1S/C57H68F4N16/c1-10-74-19-18-72(30-39-13-16-50(62-24-39)68-56-64-26-46(60)52(70-56)41-20-44(58)54-48(22-41)76(33(3)4)37(8)66-54)32-43(74)15-12-34(5)77-38(9)67-55-45(59)21-42(23-49(55)77)53-47(61)27-65-57(71-53)69-51-17-14-40(25-63-51)31-73-28-35(6)75(11-2)36(7)29-73/h13-14,16-17,20-27,33-36,43H,10-12,15,18-19,28-32H2,1-9H3,(H,62,64,68,70)(H,63,65,69,71)/t34?,35-,36+,43-/m1/s1.
What are the key properties of N-[5-[[(3R)-4-ethyl-3-[3-[6-[2-[[5-[[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-4-fluoro-2-methylbenzimidazol-1-yl]butyl]piperazin-1-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?
N-[5-[[(3R)-4-ethyl-3-[3-[6-[2-[[5-[[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-4-fluoro-2-methylbenzimidazol-1-yl]butyl]piperazin-1-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine has a molecular weight of 1053.27 g/mol, XLogP of 10.79, 17 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[(3R)-4-ethyl-3-[3-[6-[2-[[5-[[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-4-fluoro-2-methylbenzimidazol-1-yl]butyl]piperazin-1-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine is sourced from PubChem (CID 145006852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).