2-(3-aminocyclobutyl)oxy-4-(benzimidazol-1-yl)pyrimidine-5-carbonitrile;1-[2-[4-(benzimidazol-1-yl)-5-chloropyrimidin-2-yl]oxyethyl]pyrrolidin-2-one;1-(5-chloro-2-pyrrolidin-3-yloxypyrimidin-4-yl)benzimidazole

C48H44Cl2N16O4 — CID 160773845

IUPAC2-(3-aminocyclobutyl)oxy-4-(benzimidazol-1-yl)pyrimidine-5-carbonitrile;1-[2-[4-(benzimidazol-1-yl)-5-chloropyrimidin-2-yl]oxyethyl]pyrrolidin-2-one;1-(5-chloro-2-pyrrolidin-3-yloxypyrimidin-4-yl)benzimidazole
SMILESClc1cnc(OC2CCNC2)nc1-n1cnc2ccccc21.N#Cc1cnc(OC2CC(N)C2)nc1-n1cnc2ccccc21.O=C1CCCN1CCOc1ncc(Cl)c(-n2cnc3ccccc32)n1
InChIInChI=1S/C17H16ClN5O2.C16H14N6O.C15H14ClN5O/c18-12-10-19-17(25-9-8-22-7-3-6-15(22)24)21-16(12)23-11-20-13-4-1-2-5-14(13)23;17-7-10-8-19-16(23-12-5-11(18)6-12)21-15(10)22-9-20-13-3-1-2-4-14(13)22;16-11-8-18-15(22-10-5-6-17-7-10)20-14(11)21-9-19-12-3-1-2-4-13(12)21/h1-2,4-5,10-11H,3,6-9H2;1-4,8-9,11-12H,5-6,18H2;1-4,8-10,17H,5-7H2
InChIKeyRZRHLHXRCWMNKJ-UHFFFAOYSA-N
MW979.89 g/mol
LogP6.24
Rot. Bonds11

About 2-(3-aminocyclobutyl)oxy-4-(benzimidazol-1-yl)pyrimidine-5-carbonitrile;1-[2-[4-(benzimidazol-1-yl)-5-chloropyrimidin-2-yl]oxyethyl]pyrrolidin-2-one;1-(5-chloro-2-pyrrolidin-3-yloxypyrimidin-4-yl)benzimidazole

2-(3-aminocyclobutyl)oxy-4-(benzimidazol-1-yl)pyrimidine-5-carbonitrile;1-[2-[4-(benzimidazol-1-yl)-5-chloropyrimidin-2-yl]oxyethyl]pyrrolidin-2-one;1-(5-chloro-2-pyrrolidin-3-yloxypyrimidin-4-yl)benzimidazole (PubChem CID 160773845) has the molecular formula C48H44Cl2N16O4 and a molecular weight of 979.89 g/mol. Its IUPAC name is 2-(3-aminocyclobutyl)oxy-4-(benzimidazol-1-yl)pyrimidine-5-carbonitrile;1-[2-[4-(benzimidazol-1-yl)-5-chloropyrimidin-2-yl]oxyethyl]pyrrolidin-2-one;1-(5-chloro-2-pyrrolidin-3-yloxypyrimidin-4-yl)benzimidazole.

Molecular Properties

Compound Name2-(3-aminocyclobutyl)oxy-4-(benzimidazol-1-yl)pyrimidine-5-carbonitrile;1-[2-[4-(benzimidazol-1-yl)-5-chloropyrimidin-2-yl]oxyethyl]pyrrolidin-2-one;1-(5-chloro-2-pyrrolidin-3-yloxypyrimidin-4-yl)benzimidazole
PubChem CID160773845
Molecular FormulaC48H44Cl2N16O4
Molecular Weight979.89 g/mol
Exact Mass978.31
IUPAC Name2-(3-aminocyclobutyl)oxy-4-(benzimidazol-1-yl)pyrimidine-5-carbonitrile;1-[2-[4-(benzimidazol-1-yl)-5-chloropyrimidin-2-yl]oxyethyl]pyrrolidin-2-one;1-(5-chloro-2-pyrrolidin-3-yloxypyrimidin-4-yl)benzimidazole
SMILESClc1cnc(OC2CCNC2)nc1-n1cnc2ccccc21.N#Cc1cnc(OC2CC(N)C2)nc1-n1cnc2ccccc21.O=C1CCCN1CCOc1ncc(Cl)c(-n2cnc3ccccc32)n1
InChIInChI=1S/C17H16ClN5O2.C16H14N6O.C15H14ClN5O/c18-12-10-19-17(25-9-8-22-7-3-6-15(22)24)21-16(12)23-11-20-13-4-1-2-5-14(13)23;17-7-10-8-19-16(23-12-5-11(18)6-12)21-15(10)22-9-20-13-3-1-2-4-14(13)22;16-11-8-18-15(22-10-5-6-17-7-10)20-14(11)21-9-19-12-3-1-2-4-13(12)21/h1-2,4-5,10-11H,3,6-9H2;1-4,8-9,11-12H,5-6,18H2;1-4,8-10,17H,5-7H2
InChIKeyRZRHLHXRCWMNKJ-UHFFFAOYSA-N
XLogP6.24
TPSA240.64 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds11
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500979.89
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Analyze 2-(3-aminocyclobutyl)oxy-4-(benzimidazol-1-yl)pyrimidine-5-carbonitrile;1-[2-[4-(benzimidazol-1-yl)-5-chloropyrimidin-2-yl]oxyethyl]pyrrolidin-2-one;1-(5-chloro-2-pyrrolidin-3-yloxypyrimidin-4-yl)benzimidazole with MolForge

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Related Compounds

4-(benzimidazol-1-yl)-2-(2-pyridin-4-ylethoxy)pyrimidine-5-carbonitrile
CID 140903638
2-pyrrolidin-3-yloxyquinazoline
CID 114789720
1-[4-(benzimidazol-1-yl)-5-chloropyrimidin-2-yl]pyrrolidin-3-one
CID 140903642
1-[2-[2-(1H-benzimidazol-2-yl)phenoxy]ethyl]pyrrolidin-2-one
CID 168555244
3-[5-chloro-4-[4-[4-chloro-3-(trifluoromethyl)phenyl]imidazol-1-yl]pyrimidin-2-yl]oxycyclobutan-1-amine
CID 135310555
4-(4-fluoro-2-methylphenyl)-2-[2-(2-oxopyrrolidin-1-yl)ethoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 24875661
3-[2-(2-oxoazocan-1-yl)ethoxy]benzonitrile
CID 43289123
1-[2-[3-[4-(quinolin-4-ylmethyl)azepane-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one
CID 110150268
5-bromo-3-[2-(2-oxopyrrolidin-1-yl)ethyl]-1,2-dihydroimidazo[4,5-b]pyrazine-2-carbaldehyde
CID 174586611
1-(2-naphthalen-2-yloxyethyl)pyrrolidin-2-one
CID 82132102
1-[2-[4-[4-(oxolan-2-ylmethylamino)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]ethyl]pyrrolidin-2-one
CID 11526153
4-(benzimidazol-1-yl)-5-chloro-N-ethylpyrimidin-2-amine
CID 80853710

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminocyclobutyl)oxy-4-(benzimidazol-1-yl)pyrimidine-5-carbonitrile;1-[2-[4-(benzimidazol-1-yl)-5-chloropyrimidin-2-yl]oxyethyl]pyrrolidin-2-one;1-(5-chloro-2-pyrrolidin-3-yloxypyrimidin-4-yl)benzimidazole?
The IUPAC name of 2-(3-aminocyclobutyl)oxy-4-(benzimidazol-1-yl)pyrimidine-5-carbonitrile;1-[2-[4-(benzimidazol-1-yl)-5-chloropyrimidin-2-yl]oxyethyl]pyrrolidin-2-one;1-(5-chloro-2-pyrrolidin-3-yloxypyrimidin-4-yl)benzimidazole (CID 160773845) is 2-(3-aminocyclobutyl)oxy-4-(benzimidazol-1-yl)pyrimidine-5-carbonitrile;1-[2-[4-(benzimidazol-1-yl)-5-chloropyrimidin-2-yl]oxyethyl]pyrrolidin-2-one;1-(5-chloro-2-pyrrolidin-3-yloxypyrimidin-4-yl)benzimidazole.
What is the SMILES notation for 2-(3-aminocyclobutyl)oxy-4-(benzimidazol-1-yl)pyrimidine-5-carbonitrile;1-[2-[4-(benzimidazol-1-yl)-5-chloropyrimidin-2-yl]oxyethyl]pyrrolidin-2-one;1-(5-chloro-2-pyrrolidin-3-yloxypyrimidin-4-yl)benzimidazole?
The canonical SMILES for 2-(3-aminocyclobutyl)oxy-4-(benzimidazol-1-yl)pyrimidine-5-carbonitrile;1-[2-[4-(benzimidazol-1-yl)-5-chloropyrimidin-2-yl]oxyethyl]pyrrolidin-2-one;1-(5-chloro-2-pyrrolidin-3-yloxypyrimidin-4-yl)benzimidazole is Clc1cnc(OC2CCNC2)nc1-n1cnc2ccccc21.N#Cc1cnc(OC2CC(N)C2)nc1-n1cnc2ccccc21.O=C1CCCN1CCOc1ncc(Cl)c(-n2cnc3ccccc32)n1.
What is the InChIKey of 2-(3-aminocyclobutyl)oxy-4-(benzimidazol-1-yl)pyrimidine-5-carbonitrile;1-[2-[4-(benzimidazol-1-yl)-5-chloropyrimidin-2-yl]oxyethyl]pyrrolidin-2-one;1-(5-chloro-2-pyrrolidin-3-yloxypyrimidin-4-yl)benzimidazole?
The InChIKey is RZRHLHXRCWMNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O2.C16H14N6O.C15H14ClN5O/c18-12-10-19-17(25-9-8-22-7-3-6-15(22)24)21-16(12)23-11-20-13-4-1-2-5-14(13)23;17-7-10-8-19-16(23-12-5-11(18)6-12)21-15(10)22-9-20-13-3-1-2-4-14(13)22;16-11-8-18-15(22-10-5-6-17-7-10)20-14(11)21-9-19-12-3-1-2-4-13(12)21/h1-2,4-5,10-11H,3,6-9H2;1-4,8-9,11-12H,5-6,18H2;1-4,8-10,17H,5-7H2.
What are the key properties of 2-(3-aminocyclobutyl)oxy-4-(benzimidazol-1-yl)pyrimidine-5-carbonitrile;1-[2-[4-(benzimidazol-1-yl)-5-chloropyrimidin-2-yl]oxyethyl]pyrrolidin-2-one;1-(5-chloro-2-pyrrolidin-3-yloxypyrimidin-4-yl)benzimidazole?
2-(3-aminocyclobutyl)oxy-4-(benzimidazol-1-yl)pyrimidine-5-carbonitrile;1-[2-[4-(benzimidazol-1-yl)-5-chloropyrimidin-2-yl]oxyethyl]pyrrolidin-2-one;1-(5-chloro-2-pyrrolidin-3-yloxypyrimidin-4-yl)benzimidazole has a molecular weight of 979.89 g/mol, XLogP of 6.24, 11 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminocyclobutyl)oxy-4-(benzimidazol-1-yl)pyrimidine-5-carbonitrile;1-[2-[4-(benzimidazol-1-yl)-5-chloropyrimidin-2-yl]oxyethyl]pyrrolidin-2-one;1-(5-chloro-2-pyrrolidin-3-yloxypyrimidin-4-yl)benzimidazole is sourced from PubChem (CID 160773845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).