N-ethylethanamine;[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone;[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-pyrrolidin-1-ylmethanone

C60H72F4N16O2 — CID 145006632

IUPACN-ethylethanamine;[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone;[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-pyrrolidin-1-ylmethanone
SMILESCCNCC.Cc1nc2c(F)cc(-c3nc(Nc4ccc(C(=O)N5CCC(N6CCCCC6)CC5)cn4)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc(C(=O)N5CCCC5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C31H36F2N8O.C25H25F2N7O.C4H11N/c1-19(2)41-20(3)36-29-24(32)15-22(16-26(29)41)28-25(33)18-35-31(38-28)37-27-8-7-21(17-34-27)30(42)40-13-9-23(10-14-40)39-11-5-4-6-12-39;1-14(2)34-15(3)30-23-18(26)10-17(11-20(23)34)22-19(27)13-29-25(32-22)31-21-7-6-16(12-28-21)24(35)33-8-4-5-9-33;1-3-5-4-2/h7-8,15-19,23H,4-6,9-14H2,1-3H3,(H,34,35,37,38);6-7,10-14H,4-5,8-9H2,1-3H3,(H,28,29,31,32);5H,3-4H2,1-2H3
InChIKeyIEKAKTYDOHGOAC-UHFFFAOYSA-N
MW1125.34 g/mol
LogP11.54
Rot. Bonds13

About N-ethylethanamine;[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone;[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-pyrrolidin-1-ylmethanone

N-ethylethanamine;[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone;[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-pyrrolidin-1-ylmethanone (PubChem CID 145006632) has the molecular formula C60H72F4N16O2 and a molecular weight of 1125.34 g/mol. Its IUPAC name is N-ethylethanamine;[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone;[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound NameN-ethylethanamine;[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone;[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-pyrrolidin-1-ylmethanone
PubChem CID145006632
Molecular FormulaC60H72F4N16O2
Molecular Weight1125.34 g/mol
Exact Mass1124.60
IUPAC NameN-ethylethanamine;[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone;[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-pyrrolidin-1-ylmethanone
SMILESCCNCC.Cc1nc2c(F)cc(-c3nc(Nc4ccc(C(=O)N5CCC(N6CCCCC6)CC5)cn4)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc(C(=O)N5CCCC5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C31H36F2N8O.C25H25F2N7O.C4H11N/c1-19(2)41-20(3)36-29-24(32)15-22(16-26(29)41)28-25(33)18-35-31(38-28)37-27-8-7-21(17-34-27)30(42)40-13-9-23(10-14-40)39-11-5-4-6-12-39;1-14(2)34-15(3)30-23-18(26)10-17(11-20(23)34)22-19(27)13-29-25(32-22)31-21-7-6-16(12-28-21)24(35)33-8-4-5-9-33;1-3-5-4-2/h7-8,15-19,23H,4-6,9-14H2,1-3H3,(H,34,35,37,38);6-7,10-14H,4-5,8-9H2,1-3H3,(H,28,29,31,32);5H,3-4H2,1-2H3
InChIKeyIEKAKTYDOHGOAC-UHFFFAOYSA-N
XLogP11.54
TPSA192.93 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001125.34
LogP ≤ 511.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Analyze N-ethylethanamine;[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone;[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-pyrrolidin-1-ylmethanone with MolForge

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Launch Full Analysis

Related Compounds

N-(4-{5-[3-(Acetylamino)phenyl]-2-(2-Aminopyridin-3-Yl)-3h-Imidazo[4,5-B]pyridin-3-Yl}benzyl)-3-Fluorobenzamide
CID 56965952
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-[(1S)-3-[(1R,5S)-3-(5-fluoro-2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-1-oxidopyridin-1-ium-3-carboxamide
CID 52945460
N-[(1S)-3-[(1R,5S)-3-(6-fluoro-2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-1-oxidopyridin-1-ium-3-carboxamide
CID 52947897
N-[[4-[5-(3-acetamidophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]benzamide
CID 58344941
N-[[4-[2-(2-amino-3-pyridinyl)-5-pyridin-3-ylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide
CID 58345302
N-[[4-[2-(2-amino-3-pyridinyl)-6-pyridin-3-ylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide
CID 58345314
(2S)-1-(2-methylimidazo[1,2-a]pyridine-3-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(2-methylimidazo[1,2-a]pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 58768631
4-(8-amino-3-((6R,8aS)-2-methyl-3-oxooctahydroimidazo[1,5-a]pyridin-6-yl)imidazo[1,5-a]pyrazin-1-yl)-N-(4-(trifluoromethyl)pyridin-2-yl)benzamide
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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
[6-[[5-Fluoro-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone
CID 166625848
(4-Ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone
CID 166626093

Frequently Asked Questions

What is the IUPAC name of N-ethylethanamine;[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone;[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of N-ethylethanamine;[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone;[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-pyrrolidin-1-ylmethanone (CID 145006632) is N-ethylethanamine;[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone;[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for N-ethylethanamine;[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone;[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for N-ethylethanamine;[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone;[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-pyrrolidin-1-ylmethanone is CCNCC.Cc1nc2c(F)cc(-c3nc(Nc4ccc(C(=O)N5CCC(N6CCCCC6)CC5)cn4)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc(C(=O)N5CCCC5)cn4)ncc3F)cc2n1C(C)C.
What is the InChIKey of N-ethylethanamine;[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone;[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-pyrrolidin-1-ylmethanone?
The InChIKey is IEKAKTYDOHGOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2N8O.C25H25F2N7O.C4H11N/c1-19(2)41-20(3)36-29-24(32)15-22(16-26(29)41)28-25(33)18-35-31(38-28)37-27-8-7-21(17-34-27)30(42)40-13-9-23(10-14-40)39-11-5-4-6-12-39;1-14(2)34-15(3)30-23-18(26)10-17(11-20(23)34)22-19(27)13-29-25(32-22)31-21-7-6-16(12-28-21)24(35)33-8-4-5-9-33;1-3-5-4-2/h7-8,15-19,23H,4-6,9-14H2,1-3H3,(H,34,35,37,38);6-7,10-14H,4-5,8-9H2,1-3H3,(H,28,29,31,32);5H,3-4H2,1-2H3.
What are the key properties of N-ethylethanamine;[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone;[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-pyrrolidin-1-ylmethanone?
N-ethylethanamine;[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone;[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-pyrrolidin-1-ylmethanone has a molecular weight of 1125.34 g/mol, XLogP of 11.54, 13 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethylethanamine;[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone;[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 145006632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).