N-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;N-(3-fluoropropyl)-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;N-(3-fluoropropyl)-4-pyrimido[1,2-a]benzimidazol-4-ylaniline;N-methyl-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;4-pyrimido[1,2-a]benzimidazol-4-ylaniline

C93H83F3N20O2 — CID 157298433

IUPACN-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;N-(3-fluoropropyl)-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;N-(3-fluoropropyl)-4-pyrimido[1,2-a]benzimidazol-4-ylaniline;N-methyl-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;4-pyrimido[1,2-a]benzimidazol-4-ylaniline
SMILESCNc1ccc(-c2ccn3c(n2)nc2ccccc23)cc1.FCCCNc1ccc(-c2ccn3c(n2)nc2ccccc23)cc1.FCCCNc1ccc(-c2ccnc3nc4ccccc4n23)cc1.FCCOCCOCCNc1ccc(-c2ccn3c(n2)nc2ccccc23)cc1.Nc1ccc(-c2ccnc3nc4ccccc4n23)cc1
InChIInChI=1S/C22H23FN4O2.2C19H17FN4.C17H14N4.C16H12N4/c23-10-13-28-15-16-29-14-11-24-18-7-5-17(6-8-18)19-9-12-27-21-4-2-1-3-20(21)26-22(27)25-19;20-11-3-12-21-15-8-6-14(7-9-15)16-10-13-24-18-5-2-1-4-17(18)23-19(24)22-16;20-11-3-12-21-15-8-6-14(7-9-15)17-10-13-22-19-23-16-4-1-2-5-18(16)24(17)19;1-18-13-8-6-12(7-9-13)14-10-11-21-16-5-3-2-4-15(16)20-17(21)19-14;17-12-7-5-11(6-8-12)14-9-10-18-16-19-13-3-1-2-4-15(13)20(14)16/h1-9,12,24H,10-11,13-16H2;2*1-2,4-10,13,21H,3,11-12H2;2-11,18H,1H3;1-10H,17H2
InChIKeyBBPNKTMIQANJQD-UHFFFAOYSA-N
MW1569.82 g/mol
LogP19.33
Rot. Bonds23

About N-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;N-(3-fluoropropyl)-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;N-(3-fluoropropyl)-4-pyrimido[1,2-a]benzimidazol-4-ylaniline;N-methyl-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;4-pyrimido[1,2-a]benzimidazol-4-ylaniline

N-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;N-(3-fluoropropyl)-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;N-(3-fluoropropyl)-4-pyrimido[1,2-a]benzimidazol-4-ylaniline;N-methyl-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;4-pyrimido[1,2-a]benzimidazol-4-ylaniline (PubChem CID 157298433) has the molecular formula C93H83F3N20O2 and a molecular weight of 1569.82 g/mol. Its IUPAC name is N-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;N-(3-fluoropropyl)-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;N-(3-fluoropropyl)-4-pyrimido[1,2-a]benzimidazol-4-ylaniline;N-methyl-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;4-pyrimido[1,2-a]benzimidazol-4-ylaniline.

Molecular Properties

Compound NameN-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;N-(3-fluoropropyl)-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;N-(3-fluoropropyl)-4-pyrimido[1,2-a]benzimidazol-4-ylaniline;N-methyl-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;4-pyrimido[1,2-a]benzimidazol-4-ylaniline
PubChem CID157298433
Molecular FormulaC93H83F3N20O2
Molecular Weight1569.82 g/mol
Exact Mass1568.70
IUPAC NameN-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;N-(3-fluoropropyl)-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;N-(3-fluoropropyl)-4-pyrimido[1,2-a]benzimidazol-4-ylaniline;N-methyl-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;4-pyrimido[1,2-a]benzimidazol-4-ylaniline
SMILESCNc1ccc(-c2ccn3c(n2)nc2ccccc23)cc1.FCCCNc1ccc(-c2ccn3c(n2)nc2ccccc23)cc1.FCCCNc1ccc(-c2ccnc3nc4ccccc4n23)cc1.FCCOCCOCCNc1ccc(-c2ccn3c(n2)nc2ccccc23)cc1.Nc1ccc(-c2ccnc3nc4ccccc4n23)cc1
InChIInChI=1S/C22H23FN4O2.2C19H17FN4.C17H14N4.C16H12N4/c23-10-13-28-15-16-29-14-11-24-18-7-5-17(6-8-18)19-9-12-27-21-4-2-1-3-20(21)26-22(27)25-19;20-11-3-12-21-15-8-6-14(7-9-15)16-10-13-24-18-5-2-1-4-17(18)23-19(24)22-16;20-11-3-12-21-15-8-6-14(7-9-15)17-10-13-22-19-23-16-4-1-2-5-18(16)24(17)19;1-18-13-8-6-12(7-9-13)14-10-11-21-16-5-3-2-4-15(16)20-17(21)19-14;17-12-7-5-11(6-8-12)14-9-10-18-16-19-13-3-1-2-4-15(13)20(14)16/h1-9,12,24H,10-11,13-16H2;2*1-2,4-10,13,21H,3,11-12H2;2-11,18H,1H3;1-10H,17H2
InChIKeyBBPNKTMIQANJQD-UHFFFAOYSA-N
XLogP19.33
TPSA243.55 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds23
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001569.82
LogP ≤ 519.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze N-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;N-(3-fluoropropyl)-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;N-(3-fluoropropyl)-4-pyrimido[1,2-a]benzimidazol-4-ylaniline;N-methyl-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;4-pyrimido[1,2-a]benzimidazol-4-ylaniline with MolForge

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Related Compounds

5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(2R)-2-methyl-2-(2-morpholin-4-ylethyl)morpholin-4-yl]methyl]-2-pyridinyl]pyrimidin-2-amine
CID 146327209
5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(5R)-6-oxa-2,9-diazaspiro[4.5]decan-9-yl]methyl]-2-pyridinyl]pyrimidin-2-amine
CID 146327224
5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(5S)-6-oxa-2,9-diazaspiro[4.5]decan-9-yl]methyl]-2-pyridinyl]pyrimidin-2-amine
CID 146327230
5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(2R)-2-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-2-methylmorpholin-4-yl]methyl]-2-pyridinyl]pyrimidin-2-amine
CID 146327255
5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(2R)-2-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-2-methylmorpholin-4-yl]methyl]-2-pyridinyl]pyrimidin-2-amine
CID 146327261
5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(2R)-2-methyl-2-(2-pyrrolidin-1-ylethyl)morpholin-4-yl]methyl]-2-pyridinyl]pyrimidin-2-amine
CID 146327262
4-(benzo[4,5]imidazo[1,2-a]pyrimidin-2-yl)-N-(2-(2-(2-fluoroethoxy)ethoxy)ethyl)aniline
CID 58362515
4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[[4-[methyl(pyridin-3-ylmethyl)amino]cyclohexyl]methyl]-6-morpholin-4-ylpyrimidin-2-amine
CID 68041363
5-[2,6-bis[(3S)-3-methylmorpholin-4-yl]-7H-purin-8-yl]-1,3-dihydrobenzimidazol-2-one;(3S)-4-[2-(4,4-difluoropiperidin-1-yl)-8-(1H-indol-4-yl)-7H-purin-6-yl]-3-methylmorpholine
CID 88925583
1-[1-[[9-ethyl-2-(5-fluoroindol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]-4-[[[1-[[2-(1H-indol-3-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]-methylamino]methyl]pyrrolidin-2-one
CID 90775981
N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]-5-[(3-morpholin-4-yl-8-azabicyclo[3.2.1]octan-8-yl)methyl]pyrimidin-2-amine
CID 118221117
N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-1-(morpholin-3-ylmethyl)pyrrolo[3,2-b]pyridin-5-amine
CID 118700816

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;N-(3-fluoropropyl)-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;N-(3-fluoropropyl)-4-pyrimido[1,2-a]benzimidazol-4-ylaniline;N-methyl-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;4-pyrimido[1,2-a]benzimidazol-4-ylaniline?
The IUPAC name of N-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;N-(3-fluoropropyl)-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;N-(3-fluoropropyl)-4-pyrimido[1,2-a]benzimidazol-4-ylaniline;N-methyl-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;4-pyrimido[1,2-a]benzimidazol-4-ylaniline (CID 157298433) is N-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;N-(3-fluoropropyl)-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;N-(3-fluoropropyl)-4-pyrimido[1,2-a]benzimidazol-4-ylaniline;N-methyl-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;4-pyrimido[1,2-a]benzimidazol-4-ylaniline.
What is the SMILES notation for N-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;N-(3-fluoropropyl)-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;N-(3-fluoropropyl)-4-pyrimido[1,2-a]benzimidazol-4-ylaniline;N-methyl-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;4-pyrimido[1,2-a]benzimidazol-4-ylaniline?
The canonical SMILES for N-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;N-(3-fluoropropyl)-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;N-(3-fluoropropyl)-4-pyrimido[1,2-a]benzimidazol-4-ylaniline;N-methyl-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;4-pyrimido[1,2-a]benzimidazol-4-ylaniline is CNc1ccc(-c2ccn3c(n2)nc2ccccc23)cc1.FCCCNc1ccc(-c2ccn3c(n2)nc2ccccc23)cc1.FCCCNc1ccc(-c2ccnc3nc4ccccc4n23)cc1.FCCOCCOCCNc1ccc(-c2ccn3c(n2)nc2ccccc23)cc1.Nc1ccc(-c2ccnc3nc4ccccc4n23)cc1.
What is the InChIKey of N-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;N-(3-fluoropropyl)-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;N-(3-fluoropropyl)-4-pyrimido[1,2-a]benzimidazol-4-ylaniline;N-methyl-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;4-pyrimido[1,2-a]benzimidazol-4-ylaniline?
The InChIKey is BBPNKTMIQANJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O2.2C19H17FN4.C17H14N4.C16H12N4/c23-10-13-28-15-16-29-14-11-24-18-7-5-17(6-8-18)19-9-12-27-21-4-2-1-3-20(21)26-22(27)25-19;20-11-3-12-21-15-8-6-14(7-9-15)16-10-13-24-18-5-2-1-4-17(18)23-19(24)22-16;20-11-3-12-21-15-8-6-14(7-9-15)17-10-13-22-19-23-16-4-1-2-5-18(16)24(17)19;1-18-13-8-6-12(7-9-13)14-10-11-21-16-5-3-2-4-15(16)20-17(21)19-14;17-12-7-5-11(6-8-12)14-9-10-18-16-19-13-3-1-2-4-15(13)20(14)16/h1-9,12,24H,10-11,13-16H2;2*1-2,4-10,13,21H,3,11-12H2;2-11,18H,1H3;1-10H,17H2.
What are the key properties of N-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;N-(3-fluoropropyl)-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;N-(3-fluoropropyl)-4-pyrimido[1,2-a]benzimidazol-4-ylaniline;N-methyl-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;4-pyrimido[1,2-a]benzimidazol-4-ylaniline?
N-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;N-(3-fluoropropyl)-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;N-(3-fluoropropyl)-4-pyrimido[1,2-a]benzimidazol-4-ylaniline;N-methyl-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;4-pyrimido[1,2-a]benzimidazol-4-ylaniline has a molecular weight of 1569.82 g/mol, XLogP of 19.33, 23 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;N-(3-fluoropropyl)-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;N-(3-fluoropropyl)-4-pyrimido[1,2-a]benzimidazol-4-ylaniline;N-methyl-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;4-pyrimido[1,2-a]benzimidazol-4-ylaniline is sourced from PubChem (CID 157298433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).